3-(2-methyltridecan-2-ylamino)propane-1-sulfonic acid

C17H37NO3S — CID 18699565

IUPAC3-(2-methyltridecan-2-ylamino)propane-1-sulfonic acid
SMILESCCCCCCCCCCCC(C)(C)NCCCS(=O)(=O)O
InChIInChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-14-17(2,3)18-15-13-16-22(19,20)21/h18H,4-16H2,1-3H3,(H,19,20,21)
InChIKeyPKIFFNOAKKWUOS-UHFFFAOYSA-N
MW335.55 g/mol
LogP4.55
Rot. Bonds15

About 3-(2-methyltridecan-2-ylamino)propane-1-sulfonic acid

3-(2-methyltridecan-2-ylamino)propane-1-sulfonic acid (PubChem CID 18699565) has the molecular formula C17H37NO3S and a molecular weight of 335.55 g/mol. Its IUPAC name is 3-(2-methyltridecan-2-ylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-methyltridecan-2-ylamino)propane-1-sulfonic acid
PubChem CID18699565
Molecular FormulaC17H37NO3S
Molecular Weight335.55 g/mol
Exact Mass335.25
IUPAC Name3-(2-methyltridecan-2-ylamino)propane-1-sulfonic acid
SMILESCCCCCCCCCCCC(C)(C)NCCCS(=O)(=O)O
InChIInChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-14-17(2,3)18-15-13-16-22(19,20)21/h18H,4-16H2,1-3H3,(H,19,20,21)
InChIKeyPKIFFNOAKKWUOS-UHFFFAOYSA-N
XLogP4.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.55
LogP ≤ 54.55
H-Bond Donors ≤ 52
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

3-[(5-hydroxy-2-methylpentan-2-yl)amino]propane-1-sulfonic acid
CID 11976636
azane;2-methyl-2-(pentylamino)propane-1-sulfonic acid
CID 173312698
decane-1-sulfonic acid
CID 157391186
sodium;hydride;2-methyl-2-(pentylamino)propane-1-sulfonic acid
CID 173281045
CID 87263567
CID 87263567
copper;dodecane-1-sulfonic acid
CID 87837218
azanium octadecane-1-sulfonic acid
CID 20560144
decane-1-sulfonic acid;silver
CID 72587294
azane;octadecane-1-sulfonic acid
CID 173437409
4-(tert-butylamino)butane-1-sulfonic acid
CID 11264273
3-[[2-methyl-4-(4-methylphenyl)butan-2-yl]amino]propane-1-sulfonic acid
CID 58052916
ethyl 6-(2-methylpentadecan-2-ylamino)hexanoate
CID 20571657

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyltridecan-2-ylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(2-methyltridecan-2-ylamino)propane-1-sulfonic acid (CID 18699565) is 3-(2-methyltridecan-2-ylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-methyltridecan-2-ylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-methyltridecan-2-ylamino)propane-1-sulfonic acid is CCCCCCCCCCCC(C)(C)NCCCS(=O)(=O)O.
What is the InChIKey of 3-(2-methyltridecan-2-ylamino)propane-1-sulfonic acid?
The InChIKey is PKIFFNOAKKWUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-14-17(2,3)18-15-13-16-22(19,20)21/h18H,4-16H2,1-3H3,(H,19,20,21).
What are the key properties of 3-(2-methyltridecan-2-ylamino)propane-1-sulfonic acid?
3-(2-methyltridecan-2-ylamino)propane-1-sulfonic acid has a molecular weight of 335.55 g/mol, XLogP of 4.55, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyltridecan-2-ylamino)propane-1-sulfonic acid is sourced from PubChem (CID 18699565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).