4-butyl-3-(cyclopropylidenemethyl)-N-methyl-N-[5-methyl-6-(2-methylbutylimino)-2-propylhexyl]dodeca-4,5,6,7,8,9-hexaen-1-amine

C36H58N2 — CID 163501269

IUPAC4-butyl-3-(cyclopropylidenemethyl)-N-methyl-N-[5-methyl-6-(2-methylbutylimino)-2-propylhexyl]dodeca-4,5,6,7,8,9-hexaen-1-amine
SMILESCCC=C=C=C=C=C=C(CCCC)C(C=C1CC1)CCN(C)CC(CCC)CCC(C)/C=N/CC(C)CC
InChIInChI=1S/C36H58N2/c1-8-12-14-15-16-17-20-35(19-13-9-2)36(27-33-23-24-33)25-26-38(7)30-34(18-10-3)22-21-32(6)29-37-28-31(5)11-4/h12,27,29,31-32,34,36H,8-11,13,18-19,21-26,28,30H2,1-7H3/b37-29+
InChIKeyCUYNFBYGXGWXNI-SMTCOIIISA-N
MW518.87 g/mol
LogP9.90
Rot. Bonds20

About 4-butyl-3-(cyclopropylidenemethyl)-N-methyl-N-[5-methyl-6-(2-methylbutylimino)-2-propylhexyl]dodeca-4,5,6,7,8,9-hexaen-1-amine

4-butyl-3-(cyclopropylidenemethyl)-N-methyl-N-[5-methyl-6-(2-methylbutylimino)-2-propylhexyl]dodeca-4,5,6,7,8,9-hexaen-1-amine (PubChem CID 163501269) has the molecular formula C36H58N2 and a molecular weight of 518.87 g/mol. Its IUPAC name is 4-butyl-3-(cyclopropylidenemethyl)-N-methyl-N-[5-methyl-6-(2-methylbutylimino)-2-propylhexyl]dodeca-4,5,6,7,8,9-hexaen-1-amine.

Molecular Properties

Compound Name4-butyl-3-(cyclopropylidenemethyl)-N-methyl-N-[5-methyl-6-(2-methylbutylimino)-2-propylhexyl]dodeca-4,5,6,7,8,9-hexaen-1-amine
PubChem CID163501269
Molecular FormulaC36H58N2
Molecular Weight518.87 g/mol
Exact Mass518.46
IUPAC Name4-butyl-3-(cyclopropylidenemethyl)-N-methyl-N-[5-methyl-6-(2-methylbutylimino)-2-propylhexyl]dodeca-4,5,6,7,8,9-hexaen-1-amine
SMILESCCC=C=C=C=C=C=C(CCCC)C(C=C1CC1)CCN(C)CC(CCC)CCC(C)/C=N/CC(C)CC
InChIInChI=1S/C36H58N2/c1-8-12-14-15-16-17-20-35(19-13-9-2)36(27-33-23-24-33)25-26-38(7)30-34(18-10-3)22-21-32(6)29-37-28-31(5)11-4/h12,27,29,31-32,34,36H,8-11,13,18-19,21-26,28,30H2,1-7H3/b37-29+
InChIKeyCUYNFBYGXGWXNI-SMTCOIIISA-N
XLogP9.90
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.87
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-butyl-3-(cyclopropylidenemethyl)-N-methyl-N-[5-methyl-6-(2-methylbutylimino)-2-propylhexyl]dodeca-4,5,6,7,8,9-hexaen-1-amine with MolForge

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Launch Full Analysis

Related Compounds

1-(3-Pentyl-3-propyloctyl)-1-azoniacyclododeca-4,8,12-triene
CID 57133339
2-cyclopropyl-N-[(2S)-4,8-dimethylnon-7-en-2-yl]-3-methylheptan-1-imine
CID 70961241
1-cyclopropyl-15-decyl-2,4-dimethyl-N-(6-methyloctyl)-6-octadecylhexacos-14-en-1-imine
CID 123254792
Butylidene-[5-(3,4-dimethylhept-1-en-2-yl)-4-ethyl-2-methylcyclohex-3-en-1-yl]-methylazanium
CID 123398825
Dimethyl-[2-[(2-methylcyclopropyl)methyl]-3-prop-2-enyloct-3-enylidene]azanium
CID 123658981
Methyl-[1-[2-(3-methylpentyl)-3-pentylidenecyclopropyl]but-1-enyl]-pentylideneazanium
CID 123932437
N-(7-cyclobutyloct-7-enyl)methanimine;2-cyclopropyl-N-ethylethanimine;hexane;2-methylbut-1-ene;2-methylbut-2-ene
CID 143871731
(Z)-1-[2-[[(E)-hept-4-enylidene]amino]-3-pentylcyclopropyl]-N,3-dimethyl-N-propan-2-ylhex-1-en-1-amine
CID 156395360
(15Z,18Z)-N,N-dimethyl-6-[8-[[(Z)-non-3-enylidene]amino]octyl]tetracosa-15,18-dien-1-amine
CID 167023027
(2R,3S)-3,5-dibutyl-2-pentyl-1-propyl-2,3-dihydropyridin-1-ium
CID 10736035

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-(cyclopropylidenemethyl)-N-methyl-N-[5-methyl-6-(2-methylbutylimino)-2-propylhexyl]dodeca-4,5,6,7,8,9-hexaen-1-amine?
The IUPAC name of 4-butyl-3-(cyclopropylidenemethyl)-N-methyl-N-[5-methyl-6-(2-methylbutylimino)-2-propylhexyl]dodeca-4,5,6,7,8,9-hexaen-1-amine (CID 163501269) is 4-butyl-3-(cyclopropylidenemethyl)-N-methyl-N-[5-methyl-6-(2-methylbutylimino)-2-propylhexyl]dodeca-4,5,6,7,8,9-hexaen-1-amine.
What is the SMILES notation for 4-butyl-3-(cyclopropylidenemethyl)-N-methyl-N-[5-methyl-6-(2-methylbutylimino)-2-propylhexyl]dodeca-4,5,6,7,8,9-hexaen-1-amine?
The canonical SMILES for 4-butyl-3-(cyclopropylidenemethyl)-N-methyl-N-[5-methyl-6-(2-methylbutylimino)-2-propylhexyl]dodeca-4,5,6,7,8,9-hexaen-1-amine is CCC=C=C=C=C=C=C(CCCC)C(C=C1CC1)CCN(C)CC(CCC)CCC(C)/C=N/CC(C)CC.
What is the InChIKey of 4-butyl-3-(cyclopropylidenemethyl)-N-methyl-N-[5-methyl-6-(2-methylbutylimino)-2-propylhexyl]dodeca-4,5,6,7,8,9-hexaen-1-amine?
The InChIKey is CUYNFBYGXGWXNI-SMTCOIIISA-N. The full InChI is InChI=1S/C36H58N2/c1-8-12-14-15-16-17-20-35(19-13-9-2)36(27-33-23-24-33)25-26-38(7)30-34(18-10-3)22-21-32(6)29-37-28-31(5)11-4/h12,27,29,31-32,34,36H,8-11,13,18-19,21-26,28,30H2,1-7H3/b37-29+.
What are the key properties of 4-butyl-3-(cyclopropylidenemethyl)-N-methyl-N-[5-methyl-6-(2-methylbutylimino)-2-propylhexyl]dodeca-4,5,6,7,8,9-hexaen-1-amine?
4-butyl-3-(cyclopropylidenemethyl)-N-methyl-N-[5-methyl-6-(2-methylbutylimino)-2-propylhexyl]dodeca-4,5,6,7,8,9-hexaen-1-amine has a molecular weight of 518.87 g/mol, XLogP of 9.90, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(cyclopropylidenemethyl)-N-methyl-N-[5-methyl-6-(2-methylbutylimino)-2-propylhexyl]dodeca-4,5,6,7,8,9-hexaen-1-amine is sourced from PubChem (CID 163501269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).