N,3-dimethyl-4-[(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl]oxybutan-1-amine

C44H83NO — CID 134388259

IUPACN,3-dimethyl-4-[(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl]oxybutan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(C)(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(C)CCNC
InChIInChI=1S/C44H83NO/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-44(4,46-42-43(3)38-41-45-5)40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,43,45H,6-13,18-19,24-42H2,1-5H3/b16-14-,17-15-,22-20-,23-21-
InChIKeyJPJWJENOTMTGIW-ZPPAUJSGSA-N
MW642.15 g/mol
LogP14.41
Rot. Bonds36

About N,3-dimethyl-4-[(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl]oxybutan-1-amine

N,3-dimethyl-4-[(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl]oxybutan-1-amine (PubChem CID 134388259) has the molecular formula C44H83NO and a molecular weight of 642.15 g/mol. Its IUPAC name is N,3-dimethyl-4-[(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl]oxybutan-1-amine.

Molecular Properties

Compound NameN,3-dimethyl-4-[(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl]oxybutan-1-amine
PubChem CID134388259
Molecular FormulaC44H83NO
Molecular Weight642.15 g/mol
Exact Mass641.65
IUPAC NameN,3-dimethyl-4-[(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl]oxybutan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(C)(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(C)CCNC
InChIInChI=1S/C44H83NO/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-44(4,46-42-43(3)38-41-45-5)40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,43,45H,6-13,18-19,24-42H2,1-5H3/b16-14-,17-15-,22-20-,23-21-
InChIKeyJPJWJENOTMTGIW-ZPPAUJSGSA-N
XLogP14.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.15
LogP ≤ 514.41
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 N,3-dimethyl-4-[(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl]oxybutan-1-amine?
The IUPAC name of N,3-dimethyl-4-[(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl]oxybutan-1-amine (CID 134388259) is N,3-dimethyl-4-[(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl]oxybutan-1-amine.
What is the SMILES notation for N,3-dimethyl-4-[(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl]oxybutan-1-amine?
The canonical SMILES for N,3-dimethyl-4-[(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl]oxybutan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCC(C)(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(C)CCNC.
What is the InChIKey of N,3-dimethyl-4-[(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl]oxybutan-1-amine?
The InChIKey is JPJWJENOTMTGIW-ZPPAUJSGSA-N. The full InChI is InChI=1S/C44H83NO/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-44(4,46-42-43(3)38-41-45-5)40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,43,45H,6-13,18-19,24-42H2,1-5H3/b16-14-,17-15-,22-20-,23-21-.
What are the key properties of N,3-dimethyl-4-[(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl]oxybutan-1-amine?
N,3-dimethyl-4-[(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl]oxybutan-1-amine has a molecular weight of 642.15 g/mol, XLogP of 14.41, 36 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-4-[(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl]oxybutan-1-amine is sourced from PubChem (CID 134388259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).