12-(4-butyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine

C31H55N2+ — CID 89108632

IUPAC12-(4-butyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine
SMILESC=C/C=C(\C=C/NCCCCCCCCCCCC[N+]1=CCC(CCCC)C=C1)CCCC
InChIInChI=1S/C31H55N2/c1-4-7-20-30(19-6-3)22-26-32-25-17-15-13-11-9-10-12-14-16-18-27-33-28-23-31(24-29-33)21-8-5-2/h6,19,22-23,26,28-29,31-32H,3-5,7-18,20-21,24-25,27H2,1-2H3/q+1/b26-22-,30-19-
InChIKeyMVZTYVZKCBFRNV-OARLDJRHSA-N
MW455.80 g/mol
LogP9.10
Rot. Bonds22

About 12-(4-butyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine

12-(4-butyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine (PubChem CID 89108632) has the molecular formula C31H55N2+ and a molecular weight of 455.80 g/mol. Its IUPAC name is 12-(4-butyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine.

Molecular Properties

Compound Name12-(4-butyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine
PubChem CID89108632
Molecular FormulaC31H55N2+
Molecular Weight455.80 g/mol
Exact Mass455.44
IUPAC Name12-(4-butyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine
SMILESC=C/C=C(\C=C/NCCCCCCCCCCCC[N+]1=CCC(CCCC)C=C1)CCCC
InChIInChI=1S/C31H55N2/c1-4-7-20-30(19-6-3)22-26-32-25-17-15-13-11-9-10-12-14-16-18-27-33-28-23-31(24-29-33)21-8-5-2/h6,19,22-23,26,28-29,31-32H,3-5,7-18,20-21,24-25,27H2,1-2H3/q+1/b26-22-,30-19-
InChIKeyMVZTYVZKCBFRNV-OARLDJRHSA-N
XLogP9.10
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.80
LogP ≤ 59.10
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'}

Analyze 12-(4-butyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-(4-butyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine?
The IUPAC name of 12-(4-butyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine (CID 89108632) is 12-(4-butyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine.
What is the SMILES notation for 12-(4-butyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine?
The canonical SMILES for 12-(4-butyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine is C=C/C=C(\C=C/NCCCCCCCCCCCC[N+]1=CCC(CCCC)C=C1)CCCC.
What is the InChIKey of 12-(4-butyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine?
The InChIKey is MVZTYVZKCBFRNV-OARLDJRHSA-N. The full InChI is InChI=1S/C31H55N2/c1-4-7-20-30(19-6-3)22-26-32-25-17-15-13-11-9-10-12-14-16-18-27-33-28-23-31(24-29-33)21-8-5-2/h6,19,22-23,26,28-29,31-32H,3-5,7-18,20-21,24-25,27H2,1-2H3/q+1/b26-22-,30-19-.
What are the key properties of 12-(4-butyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine?
12-(4-butyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine has a molecular weight of 455.80 g/mol, XLogP of 9.10, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-butyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine is sourced from PubChem (CID 89108632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).