1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl-[6-[8-[6-[ethyl-methyl-[(2-methylphenyl)methyl]azaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-methyl-[(2-methylphenyl)methyl]azanium

2.1.2 InChI

InChI=1S/C44H76N4O2/c1-9-47(7,37-41-29-21-19-27-39(41)3)35-25-15-17-31-43(49)45(5)33-23-13-11-12-14-24-34-46(6)44(50)32-18-16-26-36-48(8,10-2)38-42-30-22-20-28-40(42)4/h19-22,27-30H,9-18,23-26,31-38H2,1-8H3/q+2

2.1.3 InChI Key

DZYFZMCXVUMBKW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)CC1=CC=CC=C1C)CC2=CC=CC=C2C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chembl173607

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₄₄H₇₆N₄O₂+₂
Molecular Weight	693.1 g/mol
XLogP3	8.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	27
Exact Mass	692.59682768 g/mol
Monoisotopic Mass	692.59682768 g/mol
Topological Polar Surface Area	40.6 Å²
Heavy Atom Count	50
Formal Charge	2
Complexity	840
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 25333 – 42 – 0

CAS 25333 – 42 – 0

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