bis(heptan-1-amine);sulfuric acid

C14H36N2O4S — CID 3055959

IUPACbis(heptan-1-amine);sulfuric acid
SMILESCCCCCCCN.CCCCCCCN.O=S(=O)(O)O
InChIInChI=1S/2C7H17N.H2O4S/c2*1-2-3-4-5-6-7-8;1-5(2,3)4/h2*2-8H2,1H3;(H2,1,2,3,4)
InChIKeyJLCZCVZDJNOKRV-UHFFFAOYSA-N
MW328.52 g/mol
LogP3.18
Rot. Bonds10

About bis(heptan-1-amine);sulfuric acid

bis(heptan-1-amine);sulfuric acid (PubChem CID 3055959) has the molecular formula C14H36N2O4S and a molecular weight of 328.52 g/mol. Its IUPAC name is bis(heptan-1-amine);sulfuric acid.

Molecular Properties

Compound Namebis(heptan-1-amine);sulfuric acid
PubChem CID3055959
Molecular FormulaC14H36N2O4S
Molecular Weight328.52 g/mol
Exact Mass328.24
IUPAC Namebis(heptan-1-amine);sulfuric acid
SMILESCCCCCCCN.CCCCCCCN.O=S(=O)(O)O
InChIInChI=1S/2C7H17N.H2O4S/c2*1-2-3-4-5-6-7-8;1-5(2,3)4/h2*2-8H2,1H3;(H2,1,2,3,4)
InChIKeyJLCZCVZDJNOKRV-UHFFFAOYSA-N
XLogP3.18
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(heptan-1-amine);sulfuric acid 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 bis(heptan-1-amine);sulfuric acid?
The IUPAC name of bis(heptan-1-amine);sulfuric acid (CID 3055959) is bis(heptan-1-amine);sulfuric acid.
What is the SMILES notation for bis(heptan-1-amine);sulfuric acid?
The canonical SMILES for bis(heptan-1-amine);sulfuric acid is CCCCCCCN.CCCCCCCN.O=S(=O)(O)O.
What is the InChIKey of bis(heptan-1-amine);sulfuric acid?
The InChIKey is JLCZCVZDJNOKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H17N.H2O4S/c2*1-2-3-4-5-6-7-8;1-5(2,3)4/h2*2-8H2,1H3;(H2,1,2,3,4).
What are the key properties of bis(heptan-1-amine);sulfuric acid?
bis(heptan-1-amine);sulfuric acid has a molecular weight of 328.52 g/mol, XLogP of 3.18, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(heptan-1-amine);sulfuric acid is sourced from PubChem (CID 3055959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).