12-(4-propyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(1Z,3Z)-3-propylhexa-1,3,5-trienyl]dodecan-1-amine

C29H51N2+ — CID 89108640

IUPAC12-(4-propyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(1Z,3Z)-3-propylhexa-1,3,5-trienyl]dodecan-1-amine
SMILESC=C/C=C(\C=C/NCCCCCCCCCCCC[N+]1=CCC(CCC)C=C1)CCC
InChIInChI=1S/C29H51N2/c1-4-17-28(18-5-2)20-24-30-23-15-13-11-9-7-8-10-12-14-16-25-31-26-21-29(19-6-3)22-27-31/h4,17,20-21,24,26-27,29-30H,1,5-16,18-19,22-23,25H2,2-3H3/q+1/b24-20-,28-17-
InChIKeyBYOITRDDXZXULR-BSTBGGAXSA-N
MW427.74 g/mol
LogP8.32
Rot. Bonds20

About 12-(4-propyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(1Z,3Z)-3-propylhexa-1,3,5-trienyl]dodecan-1-amine

12-(4-propyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(1Z,3Z)-3-propylhexa-1,3,5-trienyl]dodecan-1-amine (PubChem CID 89108640) has the molecular formula C29H51N2+ and a molecular weight of 427.74 g/mol. Its IUPAC name is 12-(4-propyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(1Z,3Z)-3-propylhexa-1,3,5-trienyl]dodecan-1-amine.

Molecular Properties

Compound Name12-(4-propyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(1Z,3Z)-3-propylhexa-1,3,5-trienyl]dodecan-1-amine
PubChem CID89108640
Molecular FormulaC29H51N2+
Molecular Weight427.74 g/mol
Exact Mass427.40
IUPAC Name12-(4-propyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(1Z,3Z)-3-propylhexa-1,3,5-trienyl]dodecan-1-amine
SMILESC=C/C=C(\C=C/NCCCCCCCCCCCC[N+]1=CCC(CCC)C=C1)CCC
InChIInChI=1S/C29H51N2/c1-4-17-28(18-5-2)20-24-30-23-15-13-11-9-7-8-10-12-14-16-25-31-26-21-29(19-6-3)22-27-31/h4,17,20-21,24,26-27,29-30H,1,5-16,18-19,22-23,25H2,2-3H3/q+1/b24-20-,28-17-
InChIKeyBYOITRDDXZXULR-BSTBGGAXSA-N
XLogP8.32
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.74
LogP ≤ 58.32
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-propyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(1Z,3Z)-3-propylhexa-1,3,5-trienyl]dodecan-1-amine?
The IUPAC name of 12-(4-propyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(1Z,3Z)-3-propylhexa-1,3,5-trienyl]dodecan-1-amine (CID 89108640) is 12-(4-propyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(1Z,3Z)-3-propylhexa-1,3,5-trienyl]dodecan-1-amine.
What is the SMILES notation for 12-(4-propyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(1Z,3Z)-3-propylhexa-1,3,5-trienyl]dodecan-1-amine?
The canonical SMILES for 12-(4-propyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(1Z,3Z)-3-propylhexa-1,3,5-trienyl]dodecan-1-amine is C=C/C=C(\C=C/NCCCCCCCCCCCC[N+]1=CCC(CCC)C=C1)CCC.
What is the InChIKey of 12-(4-propyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(1Z,3Z)-3-propylhexa-1,3,5-trienyl]dodecan-1-amine?
The InChIKey is BYOITRDDXZXULR-BSTBGGAXSA-N. The full InChI is InChI=1S/C29H51N2/c1-4-17-28(18-5-2)20-24-30-23-15-13-11-9-7-8-10-12-14-16-25-31-26-21-29(19-6-3)22-27-31/h4,17,20-21,24,26-27,29-30H,1,5-16,18-19,22-23,25H2,2-3H3/q+1/b24-20-,28-17-.
What are the key properties of 12-(4-propyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(1Z,3Z)-3-propylhexa-1,3,5-trienyl]dodecan-1-amine?
12-(4-propyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(1Z,3Z)-3-propylhexa-1,3,5-trienyl]dodecan-1-amine has a molecular weight of 427.74 g/mol, XLogP of 8.32, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-propyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(1Z,3Z)-3-propylhexa-1,3,5-trienyl]dodecan-1-amine is sourced from PubChem (CID 89108640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).