13-dodecylpentacosan-13-amine;sulfuric acid

C37H79NO4S — CID 173210525

IUPAC13-dodecylpentacosan-13-amine;sulfuric acid
SMILESCCCCCCCCCCCCC(N)(CCCCCCCCCCCC)CCCCCCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C37H77N.H2O4S/c1-4-7-10-13-16-19-22-25-28-31-34-37(38,35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3;1-5(2,3)4/h4-36,38H2,1-3H3;(H2,1,2,3,4)
InChIKeyDPTOLKTXEFHPGY-UHFFFAOYSA-N
MW634.11 g/mol
LogP12.96
Rot. Bonds33

About 13-dodecylpentacosan-13-amine;sulfuric acid

13-dodecylpentacosan-13-amine;sulfuric acid (PubChem CID 173210525) has the molecular formula C37H79NO4S and a molecular weight of 634.11 g/mol. Its IUPAC name is 13-dodecylpentacosan-13-amine;sulfuric acid.

Molecular Properties

Compound Name13-dodecylpentacosan-13-amine;sulfuric acid
PubChem CID173210525
Molecular FormulaC37H79NO4S
Molecular Weight634.11 g/mol
Exact Mass633.57
IUPAC Name13-dodecylpentacosan-13-amine;sulfuric acid
SMILESCCCCCCCCCCCCC(N)(CCCCCCCCCCCC)CCCCCCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C37H77N.H2O4S/c1-4-7-10-13-16-19-22-25-28-31-34-37(38,35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3;1-5(2,3)4/h4-36,38H2,1-3H3;(H2,1,2,3,4)
InChIKeyDPTOLKTXEFHPGY-UHFFFAOYSA-N
XLogP12.96
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.11
LogP ≤ 512.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13-dodecylpentacosan-13-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

Related Compounds

8-heptylpentadecan-8-amine;sulfuric acid
CID 173205041
11-decylhenicosan-11-amine
CID 19847882
9-octylheptadecan-9-amine;octyl hydrogen sulfate
CID 173131161
5-butylhexadecan-5-amine
CID 22244897
12-undecyltricosan-12-amine;hydrate
CID 173445536
9-heptylheptadecan-9-amine;hydrochloride
CID 173435584
15-tetradecylnonacosan-15-amine;hydrochloride
CID 173325035
10-nonylnonadecan-10-amine;hydroiodide
CID 173404185
7-hexylpentadecan-7-amine;hydrochloride
CID 173241489
12-undecyltetracosan-12-amine;hydrochloride
CID 173403860
formic acid;9-octylheptadecan-9-amine
CID 173166613
4-propylpentadecan-4-amine
CID 22244918

Frequently Asked Questions

What is the IUPAC name of 13-dodecylpentacosan-13-amine;sulfuric acid?
The IUPAC name of 13-dodecylpentacosan-13-amine;sulfuric acid (CID 173210525) is 13-dodecylpentacosan-13-amine;sulfuric acid.
What is the SMILES notation for 13-dodecylpentacosan-13-amine;sulfuric acid?
The canonical SMILES for 13-dodecylpentacosan-13-amine;sulfuric acid is CCCCCCCCCCCCC(N)(CCCCCCCCCCCC)CCCCCCCCCCCC.O=S(=O)(O)O.
What is the InChIKey of 13-dodecylpentacosan-13-amine;sulfuric acid?
The InChIKey is DPTOLKTXEFHPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H77N.H2O4S/c1-4-7-10-13-16-19-22-25-28-31-34-37(38,35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3;1-5(2,3)4/h4-36,38H2,1-3H3;(H2,1,2,3,4).
What are the key properties of 13-dodecylpentacosan-13-amine;sulfuric acid?
13-dodecylpentacosan-13-amine;sulfuric acid has a molecular weight of 634.11 g/mol, XLogP of 12.96, 33 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-dodecylpentacosan-13-amine;sulfuric acid is sourced from PubChem (CID 173210525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).