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

C33H59N2+ — CID 89108633

IUPAC12-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine
SMILESC=C/C=C(\C=C/NCCCCCCCCCCCC[N+]1=CCC(CCCCC)C=C1)CCCCC
InChIInChI=1S/C33H59N2/c1-4-7-17-22-32(21-6-3)24-28-34-27-19-15-13-11-9-10-12-14-16-20-29-35-30-25-33(26-31-35)23-18-8-5-2/h6,21,24-25,28,30-31,33-34H,3-5,7-20,22-23,26-27,29H2,1-2H3/q+1/b28-24-,32-21-
InChIKeyHPRRTDGUPHTGFK-AGZYUWLWSA-N
MW483.85 g/mol
LogP9.88
Rot. Bonds24

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

12-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine (PubChem CID 89108633) has the molecular formula C33H59N2+ and a molecular weight of 483.85 g/mol. Its IUPAC name is 12-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine.

Molecular Properties

Compound Name12-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine
PubChem CID89108633
Molecular FormulaC33H59N2+
Molecular Weight483.85 g/mol
Exact Mass483.47
IUPAC Name12-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine
SMILESC=C/C=C(\C=C/NCCCCCCCCCCCC[N+]1=CCC(CCCCC)C=C1)CCCCC
InChIInChI=1S/C33H59N2/c1-4-7-17-22-32(21-6-3)24-28-34-27-19-15-13-11-9-10-12-14-16-20-29-35-30-25-33(26-31-35)23-18-8-5-2/h6,21,24-25,28,30-31,33-34H,3-5,7-20,22-23,26-27,29H2,1-2H3/q+1/b28-24-,32-21-
InChIKeyHPRRTDGUPHTGFK-AGZYUWLWSA-N
XLogP9.88
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.85
LogP ≤ 59.88
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-pentyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine?
The IUPAC name of 12-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine (CID 89108633) is 12-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine.
What is the SMILES notation for 12-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine?
The canonical SMILES for 12-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine is C=C/C=C(\C=C/NCCCCCCCCCCCC[N+]1=CCC(CCCCC)C=C1)CCCCC.
What is the InChIKey of 12-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine?
The InChIKey is HPRRTDGUPHTGFK-AGZYUWLWSA-N. The full InChI is InChI=1S/C33H59N2/c1-4-7-17-22-32(21-6-3)24-28-34-27-19-15-13-11-9-10-12-14-16-20-29-35-30-25-33(26-31-35)23-18-8-5-2/h6,21,24-25,28,30-31,33-34H,3-5,7-20,22-23,26-27,29H2,1-2H3/q+1/b28-24-,32-21-.
What are the key properties of 12-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine?
12-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine has a molecular weight of 483.85 g/mol, XLogP of 9.88, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylideneoct-1-enyl]dodecan-1-amine is sourced from PubChem (CID 89108633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).