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CHEMISTRY
Discover Molecule Insights

ACTIVE PHARMA INGREDIENTS

2 API Suppliers, 2 USDMF

2 API Suppliers
2 USDMF

Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as:

Molecular Formula

C₃₂H₆₈NO₁₀P

Molecular Weight

657.9 g/mol

InChI Key

IJIMPRZSGLAVSG-ZHXNKHNVSA-N

1 2D Structure

Dilauroylphosphatidylcholine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-2,3-di(dodecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate;dihydrate

2.1.2 InChI

InChI=1S/C32H64NO8P.2H2O/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2;;/h30H,6-29H2,1-5H3;2*1H2/t30-;;/m1../s1

2.1.3 InChI Key

IJIMPRZSGLAVSG-ZHXNKHNVSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC.O.O

2.1.5 Isomeric SMILES

CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC.O.O

2.2 Create Date

2007-07-16

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₆₈NO₁₀P
Molecular Weight	657.9 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	32
Exact Mass	657.45808436 g/mol
Monoisotopic Mass	657.45808436 g/mol
Topological Polar Surface Area	113 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	705
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3