(Z,3Z)-N-[12-(4-octyl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneundec-1-en-1-amine

C39H71N2+ — CID 89108631

IUPAC(Z,3Z)-N-[12-(4-octyl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneundec-1-en-1-amine
SMILESC=C/C=C(\C=C/NCCCCCCCCCCCC[N+]1=CCC(CCCCCCCC)C=C1)CCCCCCCC
InChIInChI=1S/C39H71N2/c1-4-7-9-11-19-23-28-38(27-6-3)30-34-40-33-25-21-17-15-13-14-16-18-22-26-35-41-36-31-39(32-37-41)29-24-20-12-10-8-5-2/h6,27,30-31,34,36-37,39-40H,3-5,7-26,28-29,32-33,35H2,1-2H3/q+1/b34-30-,38-27-
InChIKeyRSFQOCWWJDUISS-XIZYJDBNSA-N
MW568.01 g/mol
LogP12.22
Rot. Bonds30

About (Z,3Z)-N-[12-(4-octyl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneundec-1-en-1-amine

(Z,3Z)-N-[12-(4-octyl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneundec-1-en-1-amine (PubChem CID 89108631) has the molecular formula C39H71N2+ and a molecular weight of 568.01 g/mol. Its IUPAC name is (Z,3Z)-N-[12-(4-octyl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneundec-1-en-1-amine.

Molecular Properties

Compound Name(Z,3Z)-N-[12-(4-octyl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneundec-1-en-1-amine
PubChem CID89108631
Molecular FormulaC39H71N2+
Molecular Weight568.01 g/mol
Exact Mass567.56
IUPAC Name(Z,3Z)-N-[12-(4-octyl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneundec-1-en-1-amine
SMILESC=C/C=C(\C=C/NCCCCCCCCCCCC[N+]1=CCC(CCCCCCCC)C=C1)CCCCCCCC
InChIInChI=1S/C39H71N2/c1-4-7-9-11-19-23-28-38(27-6-3)30-34-40-33-25-21-17-15-13-14-16-18-22-26-35-41-36-31-39(32-37-41)29-24-20-12-10-8-5-2/h6,27,30-31,34,36-37,39-40H,3-5,7-26,28-29,32-33,35H2,1-2H3/q+1/b34-30-,38-27-
InChIKeyRSFQOCWWJDUISS-XIZYJDBNSA-N
XLogP12.22
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.01
LogP ≤ 512.22
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 (Z,3Z)-N-[12-(4-octyl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneundec-1-en-1-amine?
The IUPAC name of (Z,3Z)-N-[12-(4-octyl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneundec-1-en-1-amine (CID 89108631) is (Z,3Z)-N-[12-(4-octyl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneundec-1-en-1-amine.
What is the SMILES notation for (Z,3Z)-N-[12-(4-octyl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneundec-1-en-1-amine?
The canonical SMILES for (Z,3Z)-N-[12-(4-octyl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneundec-1-en-1-amine is C=C/C=C(\C=C/NCCCCCCCCCCCC[N+]1=CCC(CCCCCCCC)C=C1)CCCCCCCC.
What is the InChIKey of (Z,3Z)-N-[12-(4-octyl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneundec-1-en-1-amine?
The InChIKey is RSFQOCWWJDUISS-XIZYJDBNSA-N. The full InChI is InChI=1S/C39H71N2/c1-4-7-9-11-19-23-28-38(27-6-3)30-34-40-33-25-21-17-15-13-14-16-18-22-26-35-41-36-31-39(32-37-41)29-24-20-12-10-8-5-2/h6,27,30-31,34,36-37,39-40H,3-5,7-26,28-29,32-33,35H2,1-2H3/q+1/b34-30-,38-27-.
What are the key properties of (Z,3Z)-N-[12-(4-octyl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneundec-1-en-1-amine?
(Z,3Z)-N-[12-(4-octyl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneundec-1-en-1-amine has a molecular weight of 568.01 g/mol, XLogP of 12.22, 30 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3Z)-N-[12-(4-octyl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneundec-1-en-1-amine is sourced from PubChem (CID 89108631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).