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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 871258-12-7, 1,2-dilinoleyloxy-n,n-dimethyl-3-aminopropane, Bd8s7ll258, N,n-dimethyl-2,3-bis(((9z,12z)-octadeca-9,12-dien-1-yl)oxy)propan-1-amine, 1-propanamine, n,n-dimethyl-2,3-bis((9z,12z)-9,12-octadecadien-1-yloxy)-, N,n-dimethyl-2,3-bis((9z,12z)-octadeca-9,12-dienyloxy)propan-1-amine

Molecular Formula

C₄₁H₇₇NO₂

Molecular Weight

616.1 g/mol

InChI Key

NFQBIAXADRDUGK-KWXKLSQISA-N

FDA UNII

BD8S7LL258

1 2D Structure

DLinDMA

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N,N-dimethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine

2.1.2 InChI

InChI=1S/C41H77NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-40-41(39-42(3)4)44-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-

2.1.3 InChI Key

NFQBIAXADRDUGK-KWXKLSQISA-N

2.1.4 Canonical SMILES

CCCCCC=CCC=CCCCCCCCCOCC(CN(C)C)OCCCCCCCCC=CCC=CCCCCC

2.1.5 Isomeric SMILES

CCCCC/C=C\C/C=C\CCCCCCCCOCC(CN(C)C)OCCCCCCCC/C=C\C/C=C\CCCCC

2.2 Other Identifiers

2.2.1 UNII

BD8S7LL258

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1,2-dilinoleyloxy-3-dimethylaminopropane

2.3.2 Depositor-Supplied Synonyms

1. 871258-12-7

2. 1,2-dilinoleyloxy-n,n-dimethyl-3-aminopropane

3. Bd8s7ll258

4. N,n-dimethyl-2,3-bis(((9z,12z)-octadeca-9,12-dien-1-yl)oxy)propan-1-amine

5. 1-propanamine, N,n-dimethyl-2,3-bis((9z,12z)-9,12-octadecadien-1-yloxy)-

6. N,n-dimethyl-2,3-bis((9z,12z)-octadeca-9,12-dienyloxy)propan-1-amine

7. N,n-dimethyl-2,3-bis[(9z,12z)-octadeca-9,12-dienyloxy]propan-1-amine

8. Unii-bd8s7ll258

9. Schembl164955

10. Wjb25812

11. N,n-dimethyl-2,3-bis[(9z,12z)-octadeca-9,12-dienoxy]propan-1-amine

12. 1,2-dilinoleyloxy-3-dimethylaminopropane

13. Hy-112757

14. Cs-0063333

15. E74884

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₄₁H₇₇NO₂
Molecular Weight	616.1 g/mol
XLogP3	14.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	35
Exact Mass	615.59543070 g/mol
Monoisotopic Mass	615.59543070 g/mol
Topological Polar Surface Area	21.7 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	651
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1