(6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol

C43H81NO — CID 130466641

IUPAC(6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCN(C)C
InChIInChI=1S/C43H81NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43(45,41-37-38-42-44(3)4)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,45H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyIBULSNQZVGSCNZ-KWXKLSQISA-N
MW628.13 g/mol
LogP13.86
Rot. Bonds35

About (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol

(6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol (PubChem CID 130466641) has the molecular formula C43H81NO and a molecular weight of 628.13 g/mol. Its IUPAC name is (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol.

Molecular Properties

Compound Name(6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol
PubChem CID130466641
Molecular FormulaC43H81NO
Molecular Weight628.13 g/mol
Exact Mass627.63
IUPAC Name(6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCN(C)C
InChIInChI=1S/C43H81NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43(45,41-37-38-42-44(3)4)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,45H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyIBULSNQZVGSCNZ-KWXKLSQISA-N
XLogP13.86
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.13
LogP ≤ 513.86
H-Bond Donors ≤ 51
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 (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol?
The IUPAC name of (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol (CID 130466641) is (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol.
What is the SMILES notation for (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol?
The canonical SMILES for (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol is CCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCN(C)C.
What is the InChIKey of (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol?
The InChIKey is IBULSNQZVGSCNZ-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(45,41-37-38-42-44(3)4)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,45H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol?
(6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol has a molecular weight of 628.13 g/mol, XLogP of 13.86, 35 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol is sourced from PubChem (CID 130466641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).