3-(disulfanyl)nonacos-20-en-12-amine

C29H59NS2 — CID 175800487

IUPAC3-(disulfanyl)nonacos-20-en-12-amine
SMILESCCCCCCCCC=CCCCCCCCC(N)CCCCCCCCC(CC)SS
InChIInChI=1S/C29H59NS2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28(30)26-23-20-17-18-21-24-27-29(4-2)32-31/h11-12,28-29,31H,3-10,13-27,30H2,1-2H3
InChIKeyTYSMMCUMZMZMIE-UHFFFAOYSA-N
MW485.93 g/mol
LogP10.83
Rot. Bonds26

About 3-(disulfanyl)nonacos-20-en-12-amine

3-(disulfanyl)nonacos-20-en-12-amine (PubChem CID 175800487) has the molecular formula C29H59NS2 and a molecular weight of 485.93 g/mol. Its IUPAC name is 3-(disulfanyl)nonacos-20-en-12-amine.

Molecular Properties

Compound Name3-(disulfanyl)nonacos-20-en-12-amine
PubChem CID175800487
Molecular FormulaC29H59NS2
Molecular Weight485.93 g/mol
Exact Mass485.41
IUPAC Name3-(disulfanyl)nonacos-20-en-12-amine
SMILESCCCCCCCCC=CCCCCCCCC(N)CCCCCCCCC(CC)SS
InChIInChI=1S/C29H59NS2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28(30)26-23-20-17-18-21-24-27-29(4-2)32-31/h11-12,28-29,31H,3-10,13-27,30H2,1-2H3
InChIKeyTYSMMCUMZMZMIE-UHFFFAOYSA-N
XLogP10.83
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.93
LogP ≤ 510.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(disulfanyl)nonacos-20-en-12-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(disulfanyl)nonacos-20-en-12-amine?
The IUPAC name of 3-(disulfanyl)nonacos-20-en-12-amine (CID 175800487) is 3-(disulfanyl)nonacos-20-en-12-amine.
What is the SMILES notation for 3-(disulfanyl)nonacos-20-en-12-amine?
The canonical SMILES for 3-(disulfanyl)nonacos-20-en-12-amine is CCCCCCCCC=CCCCCCCCC(N)CCCCCCCCC(CC)SS.
What is the InChIKey of 3-(disulfanyl)nonacos-20-en-12-amine?
The InChIKey is TYSMMCUMZMZMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59NS2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28(30)26-23-20-17-18-21-24-27-29(4-2)32-31/h11-12,28-29,31H,3-10,13-27,30H2,1-2H3.
What are the key properties of 3-(disulfanyl)nonacos-20-en-12-amine?
3-(disulfanyl)nonacos-20-en-12-amine has a molecular weight of 485.93 g/mol, XLogP of 10.83, 26 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(disulfanyl)nonacos-20-en-12-amine is sourced from PubChem (CID 175800487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).