4-hexadecylhenicosan-2-amine;methyl hydrogen sulfate

C38H81NO4S — CID 173078784

IUPAC4-hexadecylhenicosan-2-amine;methyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CC(C)N.COS(=O)(=O)O
InChIInChI=1S/C37H77N.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(35-36(3)38)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h36-37H,4-35,38H2,1-3H3;1H3,(H,2,3,4)
InChIKeyBPXVDRZNXNFNMM-UHFFFAOYSA-N
MW648.14 g/mol
LogP12.91
Rot. Bonds34

About 4-hexadecylhenicosan-2-amine;methyl hydrogen sulfate

4-hexadecylhenicosan-2-amine;methyl hydrogen sulfate (PubChem CID 173078784) has the molecular formula C38H81NO4S and a molecular weight of 648.14 g/mol. Its IUPAC name is 4-hexadecylhenicosan-2-amine;methyl hydrogen sulfate.

Molecular Properties

Compound Name4-hexadecylhenicosan-2-amine;methyl hydrogen sulfate
PubChem CID173078784
Molecular FormulaC38H81NO4S
Molecular Weight648.14 g/mol
Exact Mass647.59
IUPAC Name4-hexadecylhenicosan-2-amine;methyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CC(C)N.COS(=O)(=O)O
InChIInChI=1S/C37H77N.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(35-36(3)38)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h36-37H,4-35,38H2,1-3H3;1H3,(H,2,3,4)
InChIKeyBPXVDRZNXNFNMM-UHFFFAOYSA-N
XLogP12.91
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.14
LogP ≤ 512.91
H-Bond Donors ≤ 52
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 4-hexadecylhenicosan-2-amine;methyl hydrogen sulfate 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 4-hexadecylhenicosan-2-amine;methyl hydrogen sulfate?
The IUPAC name of 4-hexadecylhenicosan-2-amine;methyl hydrogen sulfate (CID 173078784) is 4-hexadecylhenicosan-2-amine;methyl hydrogen sulfate.
What is the SMILES notation for 4-hexadecylhenicosan-2-amine;methyl hydrogen sulfate?
The canonical SMILES for 4-hexadecylhenicosan-2-amine;methyl hydrogen sulfate is CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CC(C)N.COS(=O)(=O)O.
What is the InChIKey of 4-hexadecylhenicosan-2-amine;methyl hydrogen sulfate?
The InChIKey is BPXVDRZNXNFNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H77N.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(35-36(3)38)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h36-37H,4-35,38H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of 4-hexadecylhenicosan-2-amine;methyl hydrogen sulfate?
4-hexadecylhenicosan-2-amine;methyl hydrogen sulfate has a molecular weight of 648.14 g/mol, XLogP of 12.91, 34 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecylhenicosan-2-amine;methyl hydrogen sulfate is sourced from PubChem (CID 173078784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).