(6Z,9Z,28Z,31Z)-N-methyl-N-[(9Z,12Z)-octadeca-9,12-dienyl]heptatriaconta-6,9,28,31-tetraen-19-amine

C56H103N — CID 134205277

IUPAC(6Z,9Z,28Z,31Z)-N-methyl-N-[(9Z,12Z)-octadeca-9,12-dienyl]heptatriaconta-6,9,28,31-tetraen-19-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N(C)CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C56H103N/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56(54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)57(4)55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h17-22,26-31,56H,5-16,23-25,32-55H2,1-4H3/b20-17-,21-18-,22-19-,29-26-,30-27-,31-28-
InChIKeyOPOWQXUCFRLNAW-IXQWNJBLSA-N
MW790.45 g/mol
LogP19.51
Rot. Bonds46

About (6Z,9Z,28Z,31Z)-N-methyl-N-[(9Z,12Z)-octadeca-9,12-dienyl]heptatriaconta-6,9,28,31-tetraen-19-amine

(6Z,9Z,28Z,31Z)-N-methyl-N-[(9Z,12Z)-octadeca-9,12-dienyl]heptatriaconta-6,9,28,31-tetraen-19-amine (PubChem CID 134205277) has the molecular formula C56H103N and a molecular weight of 790.45 g/mol. Its IUPAC name is (6Z,9Z,28Z,31Z)-N-methyl-N-[(9Z,12Z)-octadeca-9,12-dienyl]heptatriaconta-6,9,28,31-tetraen-19-amine.

Molecular Properties

Compound Name(6Z,9Z,28Z,31Z)-N-methyl-N-[(9Z,12Z)-octadeca-9,12-dienyl]heptatriaconta-6,9,28,31-tetraen-19-amine
PubChem CID134205277
Molecular FormulaC56H103N
Molecular Weight790.45 g/mol
Exact Mass789.81
IUPAC Name(6Z,9Z,28Z,31Z)-N-methyl-N-[(9Z,12Z)-octadeca-9,12-dienyl]heptatriaconta-6,9,28,31-tetraen-19-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N(C)CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C56H103N/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56(54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)57(4)55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h17-22,26-31,56H,5-16,23-25,32-55H2,1-4H3/b20-17-,21-18-,22-19-,29-26-,30-27-,31-28-
InChIKeyOPOWQXUCFRLNAW-IXQWNJBLSA-N
XLogP19.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.45
LogP ≤ 519.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (6Z,9Z,28Z,31Z)-N-methyl-N-[(9Z,12Z)-octadeca-9,12-dienyl]heptatriaconta-6,9,28,31-tetraen-19-amine with MolForge

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Related Compounds

(20Z,23Z)-N-ethyl-N-methylnonacosa-20,23-dien-10-amine
CID 56944347
(25Z)-N,N-dimethylhentriaconta-22,25-dien-10-amine
CID 175715549
(18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine
CID 87170077
(12Z,15Z)-N,N-dimethylhenicosa-12,15-dien-4-amine
CID 56944147
(15Z,18Z)-N,N-dimethyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-1-amine
CID 171447799
N-methyl-N-[2-[2-[methyl-[(Z)-octadec-9-enyl]amino]ethyldisulfanyl]ethyl]heptacos-18-en-10-amine
CID 166036930
N,N-dimethyldotriacont-24-en-10-amine
CID 175230423
N,N-dimethyltetracos-17-en-9-amine
CID 123150200
(Z)-N,N-dimethyltetratriacont-25-en-17-amine
CID 87229276
(Z,10R)-N,N-dimethylnonacos-17-en-10-amine
CID 126711357
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065

Frequently Asked Questions

What is the IUPAC name of (6Z,9Z,28Z,31Z)-N-methyl-N-[(9Z,12Z)-octadeca-9,12-dienyl]heptatriaconta-6,9,28,31-tetraen-19-amine?
The IUPAC name of (6Z,9Z,28Z,31Z)-N-methyl-N-[(9Z,12Z)-octadeca-9,12-dienyl]heptatriaconta-6,9,28,31-tetraen-19-amine (CID 134205277) is (6Z,9Z,28Z,31Z)-N-methyl-N-[(9Z,12Z)-octadeca-9,12-dienyl]heptatriaconta-6,9,28,31-tetraen-19-amine.
What is the SMILES notation for (6Z,9Z,28Z,31Z)-N-methyl-N-[(9Z,12Z)-octadeca-9,12-dienyl]heptatriaconta-6,9,28,31-tetraen-19-amine?
The canonical SMILES for (6Z,9Z,28Z,31Z)-N-methyl-N-[(9Z,12Z)-octadeca-9,12-dienyl]heptatriaconta-6,9,28,31-tetraen-19-amine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N(C)CCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of (6Z,9Z,28Z,31Z)-N-methyl-N-[(9Z,12Z)-octadeca-9,12-dienyl]heptatriaconta-6,9,28,31-tetraen-19-amine?
The InChIKey is OPOWQXUCFRLNAW-IXQWNJBLSA-N. The full InChI is InChI=1S/C56H103N/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56(54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)57(4)55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h17-22,26-31,56H,5-16,23-25,32-55H2,1-4H3/b20-17-,21-18-,22-19-,29-26-,30-27-,31-28-.
What are the key properties of (6Z,9Z,28Z,31Z)-N-methyl-N-[(9Z,12Z)-octadeca-9,12-dienyl]heptatriaconta-6,9,28,31-tetraen-19-amine?
(6Z,9Z,28Z,31Z)-N-methyl-N-[(9Z,12Z)-octadeca-9,12-dienyl]heptatriaconta-6,9,28,31-tetraen-19-amine has a molecular weight of 790.45 g/mol, XLogP of 19.51, 46 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,28Z,31Z)-N-methyl-N-[(9Z,12Z)-octadeca-9,12-dienyl]heptatriaconta-6,9,28,31-tetraen-19-amine is sourced from PubChem (CID 134205277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).