4-N-[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl]-1-N,1-N-dimethylpent-4-ene-1,4-diamine

C44H84N2 — CID 139297433

IUPAC4-N-[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl]-1-N,1-N-dimethylpent-4-ene-1,4-diamine
SMILESC=C(CCCN(C)C)NC(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C44H84N2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-44(45-43(3)39-38-42-46(4)5)41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,44-45H,3,6-13,15,17-19,24-42H2,1-2,4-5H3/b16-14-,22-20-,23-21-
InChIKeyFVTARGMMCMODCZ-UQNIBARNSA-N
MW641.17 g/mol
LogP14.43
Rot. Bonds37

About 4-N-[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl]-1-N,1-N-dimethylpent-4-ene-1,4-diamine

4-N-[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl]-1-N,1-N-dimethylpent-4-ene-1,4-diamine (PubChem CID 139297433) has the molecular formula C44H84N2 and a molecular weight of 641.17 g/mol. Its IUPAC name is 4-N-[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl]-1-N,1-N-dimethylpent-4-ene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl]-1-N,1-N-dimethylpent-4-ene-1,4-diamine
PubChem CID139297433
Molecular FormulaC44H84N2
Molecular Weight641.17 g/mol
Exact Mass640.66
IUPAC Name4-N-[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl]-1-N,1-N-dimethylpent-4-ene-1,4-diamine
SMILESC=C(CCCN(C)C)NC(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C44H84N2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-44(45-43(3)39-38-42-46(4)5)41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,44-45H,3,6-13,15,17-19,24-42H2,1-2,4-5H3/b16-14-,22-20-,23-21-
InChIKeyFVTARGMMCMODCZ-UQNIBARNSA-N
XLogP14.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.17
LogP ≤ 514.43
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 4-N-[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl]-1-N,1-N-dimethylpent-4-ene-1,4-diamine?
The IUPAC name of 4-N-[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl]-1-N,1-N-dimethylpent-4-ene-1,4-diamine (CID 139297433) is 4-N-[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl]-1-N,1-N-dimethylpent-4-ene-1,4-diamine.
What is the SMILES notation for 4-N-[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl]-1-N,1-N-dimethylpent-4-ene-1,4-diamine?
The canonical SMILES for 4-N-[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl]-1-N,1-N-dimethylpent-4-ene-1,4-diamine is C=C(CCCN(C)C)NC(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 4-N-[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl]-1-N,1-N-dimethylpent-4-ene-1,4-diamine?
The InChIKey is FVTARGMMCMODCZ-UQNIBARNSA-N. The full InChI is InChI=1S/C44H84N2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-44(45-43(3)39-38-42-46(4)5)41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,44-45H,3,6-13,15,17-19,24-42H2,1-2,4-5H3/b16-14-,22-20-,23-21-.
What are the key properties of 4-N-[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl]-1-N,1-N-dimethylpent-4-ene-1,4-diamine?
4-N-[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl]-1-N,1-N-dimethylpent-4-ene-1,4-diamine has a molecular weight of 641.17 g/mol, XLogP of 14.43, 37 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl]-1-N,1-N-dimethylpent-4-ene-1,4-diamine is sourced from PubChem (CID 139297433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).