pentacosan-13-amine;sulfuric acid

C25H55NO4S — CID 135341364

IUPACpentacosan-13-amine;sulfuric acid
SMILESCCCCCCCCCCCCC(N)CCCCCCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C25H53N.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25(26)24-22-20-18-16-14-12-10-8-6-4-2;1-5(2,3)4/h25H,3-24,26H2,1-2H3;(H2,1,2,3,4)
InChIKeyNHIINJMUDBNCGZ-UHFFFAOYSA-N
MW465.79 g/mol
LogP8.28
Rot. Bonds22

About pentacosan-13-amine;sulfuric acid

pentacosan-13-amine;sulfuric acid (PubChem CID 135341364) has the molecular formula C25H55NO4S and a molecular weight of 465.79 g/mol. Its IUPAC name is pentacosan-13-amine;sulfuric acid.

Molecular Properties

Compound Namepentacosan-13-amine;sulfuric acid
PubChem CID135341364
Molecular FormulaC25H55NO4S
Molecular Weight465.79 g/mol
Exact Mass465.39
IUPAC Namepentacosan-13-amine;sulfuric acid
SMILESCCCCCCCCCCCCC(N)CCCCCCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C25H53N.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25(26)24-22-20-18-16-14-12-10-8-6-4-2;1-5(2,3)4/h25H,3-24,26H2,1-2H3;(H2,1,2,3,4)
InChIKeyNHIINJMUDBNCGZ-UHFFFAOYSA-N
XLogP8.28
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.79
LogP ≤ 58.28
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'}

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Related Compounds

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CID 88938409
nonapentacontan-30-amine
CID 118952570
1-aminooctadecane-1-sulfonic acid
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4-aminododecyl hydrogen sulfate
CID 160778086
henicosane-8,14-diamine;dihydrochloride
CID 170909168
octadecan-9-amine;hydrochloride
CID 19002510
sulfuric acid;tridecane
CID 91872702
acetic acid;heptatriacontan-19-amine
CID 173373447
1-methylsulfonyldodecan-3-amine
CID 115848423
1-methylsulfonylnonan-3-amine
CID 115848427
(4R)-tridecan-4-amine
CID 150614684
pentadecane-2-sulfonic acid
CID 22415353

Frequently Asked Questions

What is the IUPAC name of pentacosan-13-amine;sulfuric acid?
The IUPAC name of pentacosan-13-amine;sulfuric acid (CID 135341364) is pentacosan-13-amine;sulfuric acid.
What is the SMILES notation for pentacosan-13-amine;sulfuric acid?
The canonical SMILES for pentacosan-13-amine;sulfuric acid is CCCCCCCCCCCCC(N)CCCCCCCCCCCC.O=S(=O)(O)O.
What is the InChIKey of pentacosan-13-amine;sulfuric acid?
The InChIKey is NHIINJMUDBNCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53N.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25(26)24-22-20-18-16-14-12-10-8-6-4-2;1-5(2,3)4/h25H,3-24,26H2,1-2H3;(H2,1,2,3,4).
What are the key properties of pentacosan-13-amine;sulfuric acid?
pentacosan-13-amine;sulfuric acid has a molecular weight of 465.79 g/mol, XLogP of 8.28, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentacosan-13-amine;sulfuric acid is sourced from PubChem (CID 135341364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).