8,9-diheptylhenicosan-8-amine

C35H73N — CID 87777524

IUPAC8,9-diheptylhenicosan-8-amine
SMILESCCCCCCCCCCCCC(CCCCCCC)C(N)(CCCCCCC)CCCCCCC
InChIInChI=1S/C35H73N/c1-5-9-13-17-18-19-20-21-23-27-31-34(30-26-22-14-10-6-2)35(36,32-28-24-15-11-7-3)33-29-25-16-12-8-4/h34H,5-33,36H2,1-4H3
InChIKeyYJVZOMWUQNDKTO-UHFFFAOYSA-N
MW507.98 g/mol
LogP12.69
Rot. Bonds30

About 8,9-diheptylhenicosan-8-amine

8,9-diheptylhenicosan-8-amine (PubChem CID 87777524) has the molecular formula C35H73N and a molecular weight of 507.98 g/mol. Its IUPAC name is 8,9-diheptylhenicosan-8-amine.

Molecular Properties

Compound Name8,9-diheptylhenicosan-8-amine
PubChem CID87777524
Molecular FormulaC35H73N
Molecular Weight507.98 g/mol
Exact Mass507.57
IUPAC Name8,9-diheptylhenicosan-8-amine
SMILESCCCCCCCCCCCCC(CCCCCCC)C(N)(CCCCCCC)CCCCCCC
InChIInChI=1S/C35H73N/c1-5-9-13-17-18-19-20-21-23-27-31-34(30-26-22-14-10-6-2)35(36,32-28-24-15-11-7-3)33-29-25-16-12-8-4/h34H,5-33,36H2,1-4H3
InChIKeyYJVZOMWUQNDKTO-UHFFFAOYSA-N
XLogP12.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.98
LogP ≤ 512.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 8,9-diheptylhenicosan-8-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-octyl-10-pentyloctadecan-9-amine
CID 87446758
8,9-diheptylhenicosan-8-amine;hydrochloride
CID 173157865
8,9-diheptyltricosan-8-amine;hydrobromide
CID 173158343
7,8-dihexylicosan-7-amine;hydrobromide
CID 173041411
7,8-dihexylheptadecan-7-amine;hydrobromide
CID 173157793
8-heptyl-9-propylhexadecan-8-amine;hydroiodide
CID 173157540
5,6-dibutyldocosan-5-amine;hydrobromide
CID 173159826
5,6-dibutylicosan-5-amine;hydroiodide
CID 173158305
5,6-dibutylhexadecan-5-amine;hydroiodide
CID 173158056
5-butyl-6-propylheptadecan-5-amine
CID 22597070
4,5-dipropylpentadecan-4-amine;hydrobromide
CID 175052572
5-butyl-6-prop-2-enylhenicosan-5-amine;5-butyl-6-prop-2-enylicosan-5-amine
CID 87990081

Frequently Asked Questions

What is the IUPAC name of 8,9-diheptylhenicosan-8-amine?
The IUPAC name of 8,9-diheptylhenicosan-8-amine (CID 87777524) is 8,9-diheptylhenicosan-8-amine.
What is the SMILES notation for 8,9-diheptylhenicosan-8-amine?
The canonical SMILES for 8,9-diheptylhenicosan-8-amine is CCCCCCCCCCCCC(CCCCCCC)C(N)(CCCCCCC)CCCCCCC.
What is the InChIKey of 8,9-diheptylhenicosan-8-amine?
The InChIKey is YJVZOMWUQNDKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H73N/c1-5-9-13-17-18-19-20-21-23-27-31-34(30-26-22-14-10-6-2)35(36,32-28-24-15-11-7-3)33-29-25-16-12-8-4/h34H,5-33,36H2,1-4H3.
What are the key properties of 8,9-diheptylhenicosan-8-amine?
8,9-diheptylhenicosan-8-amine has a molecular weight of 507.98 g/mol, XLogP of 12.69, 30 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-diheptylhenicosan-8-amine is sourced from PubChem (CID 87777524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).