7-(5-aminoheptylsulfanyl)heptan-3-amine

C14H32N2S — CID 54109872

IUPAC7-(5-aminoheptylsulfanyl)heptan-3-amine
SMILESCCC(N)CCCCSCCCCC(N)CC
InChIInChI=1S/C14H32N2S/c1-3-13(15)9-5-7-11-17-12-8-6-10-14(16)4-2/h13-14H,3-12,15-16H2,1-2H3
InChIKeyNGILFPFNSWBHPS-UHFFFAOYSA-N
MW260.49 g/mol
LogP3.53
Rot. Bonds12

About 7-(5-aminoheptylsulfanyl)heptan-3-amine

7-(5-aminoheptylsulfanyl)heptan-3-amine (PubChem CID 54109872) has the molecular formula C14H32N2S and a molecular weight of 260.49 g/mol. Its IUPAC name is 7-(5-aminoheptylsulfanyl)heptan-3-amine.

Molecular Properties

Compound Name7-(5-aminoheptylsulfanyl)heptan-3-amine
PubChem CID54109872
Molecular FormulaC14H32N2S
Molecular Weight260.49 g/mol
Exact Mass260.23
IUPAC Name7-(5-aminoheptylsulfanyl)heptan-3-amine
SMILESCCC(N)CCCCSCCCCC(N)CC
InChIInChI=1S/C14H32N2S/c1-3-13(15)9-5-7-11-17-12-8-6-10-14(16)4-2/h13-14H,3-12,15-16H2,1-2H3
InChIKeyNGILFPFNSWBHPS-UHFFFAOYSA-N
XLogP3.53
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(5-aminoheptylsulfanyl)heptan-3-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 7-(5-aminoheptylsulfanyl)heptan-3-amine?
The IUPAC name of 7-(5-aminoheptylsulfanyl)heptan-3-amine (CID 54109872) is 7-(5-aminoheptylsulfanyl)heptan-3-amine.
What is the SMILES notation for 7-(5-aminoheptylsulfanyl)heptan-3-amine?
The canonical SMILES for 7-(5-aminoheptylsulfanyl)heptan-3-amine is CCC(N)CCCCSCCCCC(N)CC.
What is the InChIKey of 7-(5-aminoheptylsulfanyl)heptan-3-amine?
The InChIKey is NGILFPFNSWBHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N2S/c1-3-13(15)9-5-7-11-17-12-8-6-10-14(16)4-2/h13-14H,3-12,15-16H2,1-2H3.
What are the key properties of 7-(5-aminoheptylsulfanyl)heptan-3-amine?
7-(5-aminoheptylsulfanyl)heptan-3-amine has a molecular weight of 260.49 g/mol, XLogP of 3.53, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-aminoheptylsulfanyl)heptan-3-amine is sourced from PubChem (CID 54109872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).