12-[4-(4-methylpentyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-7-methyl-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine

C35H63N2+ — CID 89108635

IUPAC12-[4-(4-methylpentyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-7-methyl-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine
SMILESC=C/C=C(\C=C/NCCCCCCCCCCCC[N+]1=CCC(CCCC(C)C)C=C1)CCCC(C)C
InChIInChI=1S/C35H63N2/c1-6-19-34(22-17-20-32(2)3)24-28-36-27-15-13-11-9-7-8-10-12-14-16-29-37-30-25-35(26-31-37)23-18-21-33(4)5/h6,19,24-25,28,30-33,35-36H,1,7-18,20-23,26-27,29H2,2-5H3/q+1/b28-24-,34-19-
InChIKeyVDWAPWUJTZCCJH-NNRHBEOHSA-N
MW511.90 g/mol
LogP10.37
Rot. Bonds24

About 12-[4-(4-methylpentyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-7-methyl-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine

12-[4-(4-methylpentyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-7-methyl-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine (PubChem CID 89108635) has the molecular formula C35H63N2+ and a molecular weight of 511.90 g/mol. Its IUPAC name is 12-[4-(4-methylpentyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-7-methyl-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine.

Molecular Properties

Compound Name12-[4-(4-methylpentyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-7-methyl-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine
PubChem CID89108635
Molecular FormulaC35H63N2+
Molecular Weight511.90 g/mol
Exact Mass511.50
IUPAC Name12-[4-(4-methylpentyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-7-methyl-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine
SMILESC=C/C=C(\C=C/NCCCCCCCCCCCC[N+]1=CCC(CCCC(C)C)C=C1)CCCC(C)C
InChIInChI=1S/C35H63N2/c1-6-19-34(22-17-20-32(2)3)24-28-36-27-15-13-11-9-7-8-10-12-14-16-29-37-30-25-35(26-31-37)23-18-21-33(4)5/h6,19,24-25,28,30-33,35-36H,1,7-18,20-23,26-27,29H2,2-5H3/q+1/b28-24-,34-19-
InChIKeyVDWAPWUJTZCCJH-NNRHBEOHSA-N
XLogP10.37
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.90
LogP ≤ 510.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-methylpentyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-7-methyl-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine?
The IUPAC name of 12-[4-(4-methylpentyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-7-methyl-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine (CID 89108635) is 12-[4-(4-methylpentyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-7-methyl-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine.
What is the SMILES notation for 12-[4-(4-methylpentyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-7-methyl-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine?
The canonical SMILES for 12-[4-(4-methylpentyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-7-methyl-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine is C=C/C=C(\C=C/NCCCCCCCCCCCC[N+]1=CCC(CCCC(C)C)C=C1)CCCC(C)C.
What is the InChIKey of 12-[4-(4-methylpentyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-7-methyl-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine?
The InChIKey is VDWAPWUJTZCCJH-NNRHBEOHSA-N. The full InChI is InChI=1S/C35H63N2/c1-6-19-34(22-17-20-32(2)3)24-28-36-27-15-13-11-9-7-8-10-12-14-16-29-37-30-25-35(26-31-37)23-18-21-33(4)5/h6,19,24-25,28,30-33,35-36H,1,7-18,20-23,26-27,29H2,2-5H3/q+1/b28-24-,34-19-.
What are the key properties of 12-[4-(4-methylpentyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-7-methyl-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine?
12-[4-(4-methylpentyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-7-methyl-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine has a molecular weight of 511.90 g/mol, XLogP of 10.37, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-methylpentyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-7-methyl-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine is sourced from PubChem (CID 89108635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).