4-[(9Z,28Z,31Z)-heptatriaconta-6,7,9,28,31-pentaen-19-yl]imino-N-methylbutan-1-amine

C42H76N2 — CID 155073352

IUPAC4-[(9Z,28Z,31Z)-heptatriaconta-6,7,9,28,31-pentaen-19-yl]imino-N-methylbutan-1-amine
SMILESCCCCCC=C=C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)/N=C/CCCNC
InChIInChI=1S/C42H76N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-42(44-41-37-36-40-43-3)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-14,17-21,41-43H,4-11,16,22-40H2,1-3H3/b14-12-,20-18-,21-19-,44-41+
InChIKeyIVMUREPWQPGWKP-VMNHXPMDSA-N
MW609.08 g/mol
LogP13.60
Rot. Bonds34

About 4-[(9Z,28Z,31Z)-heptatriaconta-6,7,9,28,31-pentaen-19-yl]imino-N-methylbutan-1-amine

4-[(9Z,28Z,31Z)-heptatriaconta-6,7,9,28,31-pentaen-19-yl]imino-N-methylbutan-1-amine (PubChem CID 155073352) has the molecular formula C42H76N2 and a molecular weight of 609.08 g/mol. Its IUPAC name is 4-[(9Z,28Z,31Z)-heptatriaconta-6,7,9,28,31-pentaen-19-yl]imino-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-[(9Z,28Z,31Z)-heptatriaconta-6,7,9,28,31-pentaen-19-yl]imino-N-methylbutan-1-amine
PubChem CID155073352
Molecular FormulaC42H76N2
Molecular Weight609.08 g/mol
Exact Mass608.60
IUPAC Name4-[(9Z,28Z,31Z)-heptatriaconta-6,7,9,28,31-pentaen-19-yl]imino-N-methylbutan-1-amine
SMILESCCCCCC=C=C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)/N=C/CCCNC
InChIInChI=1S/C42H76N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-42(44-41-37-36-40-43-3)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-14,17-21,41-43H,4-11,16,22-40H2,1-3H3/b14-12-,20-18-,21-19-,44-41+
InChIKeyIVMUREPWQPGWKP-VMNHXPMDSA-N
XLogP13.60
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.08
LogP ≤ 513.60
H-Bond Donors ≤ 51
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(9Z,28Z,31Z)-heptatriaconta-6,7,9,28,31-pentaen-19-yl]imino-N-methylbutan-1-amine?
The IUPAC name of 4-[(9Z,28Z,31Z)-heptatriaconta-6,7,9,28,31-pentaen-19-yl]imino-N-methylbutan-1-amine (CID 155073352) is 4-[(9Z,28Z,31Z)-heptatriaconta-6,7,9,28,31-pentaen-19-yl]imino-N-methylbutan-1-amine.
What is the SMILES notation for 4-[(9Z,28Z,31Z)-heptatriaconta-6,7,9,28,31-pentaen-19-yl]imino-N-methylbutan-1-amine?
The canonical SMILES for 4-[(9Z,28Z,31Z)-heptatriaconta-6,7,9,28,31-pentaen-19-yl]imino-N-methylbutan-1-amine is CCCCCC=C=C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)/N=C/CCCNC.
What is the InChIKey of 4-[(9Z,28Z,31Z)-heptatriaconta-6,7,9,28,31-pentaen-19-yl]imino-N-methylbutan-1-amine?
The InChIKey is IVMUREPWQPGWKP-VMNHXPMDSA-N. The full InChI is InChI=1S/C42H76N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-42(44-41-37-36-40-43-3)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-14,17-21,41-43H,4-11,16,22-40H2,1-3H3/b14-12-,20-18-,21-19-,44-41+.
What are the key properties of 4-[(9Z,28Z,31Z)-heptatriaconta-6,7,9,28,31-pentaen-19-yl]imino-N-methylbutan-1-amine?
4-[(9Z,28Z,31Z)-heptatriaconta-6,7,9,28,31-pentaen-19-yl]imino-N-methylbutan-1-amine has a molecular weight of 609.08 g/mol, XLogP of 13.60, 34 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9Z,28Z,31Z)-heptatriaconta-6,7,9,28,31-pentaen-19-yl]imino-N-methylbutan-1-amine is sourced from PubChem (CID 155073352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).