6-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]imino-N,N-dimethylhexan-3-amine

C45H84N2 — CID 118396905

IUPAC6-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]imino-N,N-dimethylhexan-3-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)/N=C/CCC(CC)N(C)C
InChIInChI=1S/C45H84N2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44(46-43-39-42-45(8-3)47(4)5)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h15-18,21-24,43-45H,6-14,19-20,25-42H2,1-5H3/b17-15-,18-16-,23-21-,24-22-,46-43+
InChIKeyOVWZKKTUWICBOL-NNNLMRNLSA-N
MW653.18 g/mol
LogP14.95
Rot. Bonds36

About 6-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]imino-N,N-dimethylhexan-3-amine

6-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]imino-N,N-dimethylhexan-3-amine (PubChem CID 118396905) has the molecular formula C45H84N2 and a molecular weight of 653.18 g/mol. Its IUPAC name is 6-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]imino-N,N-dimethylhexan-3-amine.

Molecular Properties

Compound Name6-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]imino-N,N-dimethylhexan-3-amine
PubChem CID118396905
Molecular FormulaC45H84N2
Molecular Weight653.18 g/mol
Exact Mass652.66
IUPAC Name6-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]imino-N,N-dimethylhexan-3-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)/N=C/CCC(CC)N(C)C
InChIInChI=1S/C45H84N2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44(46-43-39-42-45(8-3)47(4)5)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h15-18,21-24,43-45H,6-14,19-20,25-42H2,1-5H3/b17-15-,18-16-,23-21-,24-22-,46-43+
InChIKeyOVWZKKTUWICBOL-NNNLMRNLSA-N
XLogP14.95
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.18
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]imino-N,N-dimethylhexan-3-amine?
The IUPAC name of 6-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]imino-N,N-dimethylhexan-3-amine (CID 118396905) is 6-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]imino-N,N-dimethylhexan-3-amine.
What is the SMILES notation for 6-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]imino-N,N-dimethylhexan-3-amine?
The canonical SMILES for 6-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]imino-N,N-dimethylhexan-3-amine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)/N=C/CCC(CC)N(C)C.
What is the InChIKey of 6-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]imino-N,N-dimethylhexan-3-amine?
The InChIKey is OVWZKKTUWICBOL-NNNLMRNLSA-N. The full InChI is InChI=1S/C45H84N2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44(46-43-39-42-45(8-3)47(4)5)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h15-18,21-24,43-45H,6-14,19-20,25-42H2,1-5H3/b17-15-,18-16-,23-21-,24-22-,46-43+.
What are the key properties of 6-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]imino-N,N-dimethylhexan-3-amine?
6-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]imino-N,N-dimethylhexan-3-amine has a molecular weight of 653.18 g/mol, XLogP of 14.95, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]imino-N,N-dimethylhexan-3-amine is sourced from PubChem (CID 118396905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).