1-N-[5-(heptadec-1-en-2-ylamino)pent-1-en-2-yl]-5-N,6-dimethylhept-6-ene-1,5-diamine

C31H61N3 — CID 134600958

IUPAC1-N-[5-(heptadec-1-en-2-ylamino)pent-1-en-2-yl]-5-N,6-dimethylhept-6-ene-1,5-diamine
SMILESC=C(CCCCCCCCCCCCCCC)NCCCC(=C)NCCCCC(NC)C(=C)C
InChIInChI=1S/C31H61N3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(4)34-27-22-24-30(5)33-26-21-20-25-31(32-6)28(2)3/h31-34H,2,4-5,7-27H2,1,3,6H3
InChIKeyIVUHUAAXVABMKJ-UHFFFAOYSA-N
MW475.85 g/mol
LogP8.79
Rot. Bonds27

About 1-N-[5-(heptadec-1-en-2-ylamino)pent-1-en-2-yl]-5-N,6-dimethylhept-6-ene-1,5-diamine

1-N-[5-(heptadec-1-en-2-ylamino)pent-1-en-2-yl]-5-N,6-dimethylhept-6-ene-1,5-diamine (PubChem CID 134600958) has the molecular formula C31H61N3 and a molecular weight of 475.85 g/mol. Its IUPAC name is 1-N-[5-(heptadec-1-en-2-ylamino)pent-1-en-2-yl]-5-N,6-dimethylhept-6-ene-1,5-diamine.

Molecular Properties

Compound Name1-N-[5-(heptadec-1-en-2-ylamino)pent-1-en-2-yl]-5-N,6-dimethylhept-6-ene-1,5-diamine
PubChem CID134600958
Molecular FormulaC31H61N3
Molecular Weight475.85 g/mol
Exact Mass475.49
IUPAC Name1-N-[5-(heptadec-1-en-2-ylamino)pent-1-en-2-yl]-5-N,6-dimethylhept-6-ene-1,5-diamine
SMILESC=C(CCCCCCCCCCCCCCC)NCCCC(=C)NCCCCC(NC)C(=C)C
InChIInChI=1S/C31H61N3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(4)34-27-22-24-30(5)33-26-21-20-25-31(32-6)28(2)3/h31-34H,2,4-5,7-27H2,1,3,6H3
InChIKeyIVUHUAAXVABMKJ-UHFFFAOYSA-N
XLogP8.79
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.85
LogP ≤ 58.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-N-[5-(heptadec-1-en-2-ylamino)pent-1-en-2-yl]-5-N,6-dimethylhept-6-ene-1,5-diamine?
The IUPAC name of 1-N-[5-(heptadec-1-en-2-ylamino)pent-1-en-2-yl]-5-N,6-dimethylhept-6-ene-1,5-diamine (CID 134600958) is 1-N-[5-(heptadec-1-en-2-ylamino)pent-1-en-2-yl]-5-N,6-dimethylhept-6-ene-1,5-diamine.
What is the SMILES notation for 1-N-[5-(heptadec-1-en-2-ylamino)pent-1-en-2-yl]-5-N,6-dimethylhept-6-ene-1,5-diamine?
The canonical SMILES for 1-N-[5-(heptadec-1-en-2-ylamino)pent-1-en-2-yl]-5-N,6-dimethylhept-6-ene-1,5-diamine is C=C(CCCCCCCCCCCCCCC)NCCCC(=C)NCCCCC(NC)C(=C)C.
What is the InChIKey of 1-N-[5-(heptadec-1-en-2-ylamino)pent-1-en-2-yl]-5-N,6-dimethylhept-6-ene-1,5-diamine?
The InChIKey is IVUHUAAXVABMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61N3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(4)34-27-22-24-30(5)33-26-21-20-25-31(32-6)28(2)3/h31-34H,2,4-5,7-27H2,1,3,6H3.
What are the key properties of 1-N-[5-(heptadec-1-en-2-ylamino)pent-1-en-2-yl]-5-N,6-dimethylhept-6-ene-1,5-diamine?
1-N-[5-(heptadec-1-en-2-ylamino)pent-1-en-2-yl]-5-N,6-dimethylhept-6-ene-1,5-diamine has a molecular weight of 475.85 g/mol, XLogP of 8.79, 27 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-(heptadec-1-en-2-ylamino)pent-1-en-2-yl]-5-N,6-dimethylhept-6-ene-1,5-diamine is sourced from PubChem (CID 134600958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).