4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylbutan-1-amine

C43H81NO — CID 53258873

IUPAC4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylbutan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OCCCCN(C)C
InChIInChI=1S/C43H81NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43(45-42-38-37-41-44(3)4)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyRQZNIYZKYUSOKX-KWXKLSQISA-N
MW628.13 g/mol
LogP14.12
Rot. Bonds36

About 4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylbutan-1-amine

4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylbutan-1-amine (PubChem CID 53258873) has the molecular formula C43H81NO and a molecular weight of 628.13 g/mol. Its IUPAC name is 4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylbutan-1-amine
PubChem CID53258873
Molecular FormulaC43H81NO
Molecular Weight628.13 g/mol
Exact Mass627.63
IUPAC Name4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylbutan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OCCCCN(C)C
InChIInChI=1S/C43H81NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43(45-42-38-37-41-44(3)4)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyRQZNIYZKYUSOKX-KWXKLSQISA-N
XLogP14.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.13
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylbutan-1-amine (CID 53258873) is 4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylbutan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OCCCCN(C)C.
What is the InChIKey of 4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylbutan-1-amine?
The InChIKey is RQZNIYZKYUSOKX-KWXKLSQISA-N. The full InChI is InChI=1S/C43H81NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43(45-42-38-37-41-44(3)4)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylbutan-1-amine?
4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylbutan-1-amine has a molecular weight of 628.13 g/mol, XLogP of 14.12, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 53258873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).