(Z,3Z)-4-butyl-N-[12-(4-nonan-5-yl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneoct-1-en-1-amine

C41H75N2+ — CID 89108634

IUPAC(Z,3Z)-4-butyl-N-[12-(4-nonan-5-yl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneoct-1-en-1-amine
SMILESC=C/C=C(\C=C/NCCCCCCCCCCCC[N+]1=CCC(C(CCCC)CCCC)C=C1)C(CCCC)CCCC
InChIInChI=1S/C41H75N2/c1-6-11-26-39(27-12-7-2)38(25-10-5)30-34-42-33-23-21-19-17-15-16-18-20-22-24-35-43-36-31-41(32-37-43)40(28-13-8-3)29-14-9-4/h10,25,30-31,34,36-37,39-42H,5-9,11-24,26-29,32-33,35H2,1-4H3/q+1/b34-30-,38-25+
InChIKeyUNADPLAEJIETCE-GNTDXISBSA-N
MW596.07 g/mol
LogP12.71
Rot. Bonds30

About (Z,3Z)-4-butyl-N-[12-(4-nonan-5-yl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneoct-1-en-1-amine

(Z,3Z)-4-butyl-N-[12-(4-nonan-5-yl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneoct-1-en-1-amine (PubChem CID 89108634) has the molecular formula C41H75N2+ and a molecular weight of 596.07 g/mol. Its IUPAC name is (Z,3Z)-4-butyl-N-[12-(4-nonan-5-yl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneoct-1-en-1-amine.

Molecular Properties

Compound Name(Z,3Z)-4-butyl-N-[12-(4-nonan-5-yl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneoct-1-en-1-amine
PubChem CID89108634
Molecular FormulaC41H75N2+
Molecular Weight596.07 g/mol
Exact Mass595.59
IUPAC Name(Z,3Z)-4-butyl-N-[12-(4-nonan-5-yl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneoct-1-en-1-amine
SMILESC=C/C=C(\C=C/NCCCCCCCCCCCC[N+]1=CCC(C(CCCC)CCCC)C=C1)C(CCCC)CCCC
InChIInChI=1S/C41H75N2/c1-6-11-26-39(27-12-7-2)38(25-10-5)30-34-42-33-23-21-19-17-15-16-18-20-22-24-35-43-36-31-41(32-37-43)40(28-13-8-3)29-14-9-4/h10,25,30-31,34,36-37,39-42H,5-9,11-24,26-29,32-33,35H2,1-4H3/q+1/b34-30-,38-25+
InChIKeyUNADPLAEJIETCE-GNTDXISBSA-N
XLogP12.71
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.07
LogP ≤ 512.71
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 (Z,3Z)-4-butyl-N-[12-(4-nonan-5-yl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneoct-1-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,3Z)-4-butyl-N-[12-(4-nonan-5-yl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneoct-1-en-1-amine?
The IUPAC name of (Z,3Z)-4-butyl-N-[12-(4-nonan-5-yl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneoct-1-en-1-amine (CID 89108634) is (Z,3Z)-4-butyl-N-[12-(4-nonan-5-yl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneoct-1-en-1-amine.
What is the SMILES notation for (Z,3Z)-4-butyl-N-[12-(4-nonan-5-yl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneoct-1-en-1-amine?
The canonical SMILES for (Z,3Z)-4-butyl-N-[12-(4-nonan-5-yl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneoct-1-en-1-amine is C=C/C=C(\C=C/NCCCCCCCCCCCC[N+]1=CCC(C(CCCC)CCCC)C=C1)C(CCCC)CCCC.
What is the InChIKey of (Z,3Z)-4-butyl-N-[12-(4-nonan-5-yl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneoct-1-en-1-amine?
The InChIKey is UNADPLAEJIETCE-GNTDXISBSA-N. The full InChI is InChI=1S/C41H75N2/c1-6-11-26-39(27-12-7-2)38(25-10-5)30-34-42-33-23-21-19-17-15-16-18-20-22-24-35-43-36-31-41(32-37-43)40(28-13-8-3)29-14-9-4/h10,25,30-31,34,36-37,39-42H,5-9,11-24,26-29,32-33,35H2,1-4H3/q+1/b34-30-,38-25+.
What are the key properties of (Z,3Z)-4-butyl-N-[12-(4-nonan-5-yl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneoct-1-en-1-amine?
(Z,3Z)-4-butyl-N-[12-(4-nonan-5-yl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneoct-1-en-1-amine has a molecular weight of 596.07 g/mol, XLogP of 12.71, 30 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3Z)-4-butyl-N-[12-(4-nonan-5-yl-3,4-dihydropyridin-1-ium-1-yl)dodecyl]-3-prop-2-enylideneoct-1-en-1-amine is sourced from PubChem (CID 89108634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).