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Chemistry

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Also known as: Asn008, Schembl11990473, Gtpl11116, N-[2-[(2r)-1,1-dimethylpiperidin-1-ium-2-yl]ethyl]-n-(2-methylphenyl)-2,3-dihydro-1h-inden-2-amine

Molecular Formula

C₂₅H₃₅N₂+

Molecular Weight

363.6 g/mol

InChI Key

MSOHOVLMACCLHW-XMMPIXPASA-N

1 2D Structure

ASN008

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[(2R)-1,1-dimethylpiperidin-1-ium-2-yl]ethyl]-N-(2-methylphenyl)-2,3-dihydro-1H-inden-2-amine

2.1.2 InChI

InChI=1S/C25H35N2/c1-20-10-4-7-14-25(20)26(16-15-24-13-8-9-17-27(24,2)3)23-18-21-11-5-6-12-22(21)19-23/h4-7,10-12,14,23-24H,8-9,13,15-19H2,1-3H3/q+1/t24-/m1/s1

2.1.3 InChI Key

MSOHOVLMACCLHW-XMMPIXPASA-N

2.1.4 Canonical SMILES

CC1=CC=CC=C1N(CCC2CCCC[N+]2(C)C)C3CC4=CC=CC=C4C3

2.1.5 Isomeric SMILES

CC1=CC=CC=C1N(CC[C@H]2CCCC[N+]2(C)C)C3CC4=CC=CC=C4C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Asn008

2. Schembl11990473

3. Gtpl11116

4. N-[2-[(2r)-1,1-dimethylpiperidin-1-ium-2-yl]ethyl]-n-(2-methylphenyl)-2,3-dihydro-1h-inden-2-amine

2.3 Create Date

2012-09-04

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₅N₂+
Molecular Weight	363.6 g/mol
XLogP3	5.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	3.2
Heavy Atom Count	27
Formal Charge	1
Complexity	459
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	1