12-[4-(3-methylbutyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-6-methyl-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine

C33H59N2+ — CID 89108630

IUPAC12-[4-(3-methylbutyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-6-methyl-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine
SMILESC=C/C=C(\C=C/NCCCCCCCCCCCC[N+]1=CCC(CCC(C)C)C=C1)CCC(C)C
InChIInChI=1S/C33H59N2/c1-6-17-32(20-18-30(2)3)22-26-34-25-15-13-11-9-7-8-10-12-14-16-27-35-28-23-33(24-29-35)21-19-31(4)5/h6,17,22-23,26,28-31,33-34H,1,7-16,18-21,24-25,27H2,2-5H3/q+1/b26-22-,32-17-
InChIKeyMPXZIQNDMSSTOU-RKKGNXAPSA-N
MW483.85 g/mol
LogP9.59
Rot. Bonds22

About 12-[4-(3-methylbutyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-6-methyl-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine

12-[4-(3-methylbutyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-6-methyl-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine (PubChem CID 89108630) has the molecular formula C33H59N2+ and a molecular weight of 483.85 g/mol. Its IUPAC name is 12-[4-(3-methylbutyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-6-methyl-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine.

Molecular Properties

Compound Name12-[4-(3-methylbutyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-6-methyl-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine
PubChem CID89108630
Molecular FormulaC33H59N2+
Molecular Weight483.85 g/mol
Exact Mass483.47
IUPAC Name12-[4-(3-methylbutyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-6-methyl-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine
SMILESC=C/C=C(\C=C/NCCCCCCCCCCCC[N+]1=CCC(CCC(C)C)C=C1)CCC(C)C
InChIInChI=1S/C33H59N2/c1-6-17-32(20-18-30(2)3)22-26-34-25-15-13-11-9-7-8-10-12-14-16-27-35-28-23-33(24-29-35)21-19-31(4)5/h6,17,22-23,26,28-31,33-34H,1,7-16,18-21,24-25,27H2,2-5H3/q+1/b26-22-,32-17-
InChIKeyMPXZIQNDMSSTOU-RKKGNXAPSA-N
XLogP9.59
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.85
LogP ≤ 59.59
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-(3-methylbutyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-6-methyl-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine?
The IUPAC name of 12-[4-(3-methylbutyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-6-methyl-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine (CID 89108630) is 12-[4-(3-methylbutyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-6-methyl-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine.
What is the SMILES notation for 12-[4-(3-methylbutyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-6-methyl-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine?
The canonical SMILES for 12-[4-(3-methylbutyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-6-methyl-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine is C=C/C=C(\C=C/NCCCCCCCCCCCC[N+]1=CCC(CCC(C)C)C=C1)CCC(C)C.
What is the InChIKey of 12-[4-(3-methylbutyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-6-methyl-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine?
The InChIKey is MPXZIQNDMSSTOU-RKKGNXAPSA-N. The full InChI is InChI=1S/C33H59N2/c1-6-17-32(20-18-30(2)3)22-26-34-25-15-13-11-9-7-8-10-12-14-16-27-35-28-23-33(24-29-35)21-19-31(4)5/h6,17,22-23,26,28-31,33-34H,1,7-16,18-21,24-25,27H2,2-5H3/q+1/b26-22-,32-17-.
What are the key properties of 12-[4-(3-methylbutyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-6-methyl-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine?
12-[4-(3-methylbutyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-6-methyl-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine has a molecular weight of 483.85 g/mol, XLogP of 9.59, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(3-methylbutyl)-3,4-dihydropyridin-1-ium-1-yl]-N-[(Z,3Z)-6-methyl-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine is sourced from PubChem (CID 89108630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).