1-(14-methylpentadecylazaniumyl)propane-1-sulfonate

C19H41NO3S — CID 88923318

IUPAC1-(14-methylpentadecylazaniumyl)propane-1-sulfonate
SMILESCCC([NH2+]CCCCCCCCCCCCCC(C)C)S(=O)(=O)[O-]
InChIInChI=1S/C19H41NO3S/c1-4-19(24(21,22)23)20-17-15-13-11-9-7-5-6-8-10-12-14-16-18(2)3/h18-20H,4-17H2,1-3H3,(H,21,22,23)
InChIKeyKPOLAUFGMWWUIF-UHFFFAOYSA-N
MW363.61 g/mol
LogP4.17
Rot. Bonds17

About 1-(14-methylpentadecylazaniumyl)propane-1-sulfonate

1-(14-methylpentadecylazaniumyl)propane-1-sulfonate (PubChem CID 88923318) has the molecular formula C19H41NO3S and a molecular weight of 363.61 g/mol. Its IUPAC name is 1-(14-methylpentadecylazaniumyl)propane-1-sulfonate.

Molecular Properties

Compound Name1-(14-methylpentadecylazaniumyl)propane-1-sulfonate
PubChem CID88923318
Molecular FormulaC19H41NO3S
Molecular Weight363.61 g/mol
Exact Mass363.28
IUPAC Name1-(14-methylpentadecylazaniumyl)propane-1-sulfonate
SMILESCCC([NH2+]CCCCCCCCCCCCCC(C)C)S(=O)(=O)[O-]
InChIInChI=1S/C19H41NO3S/c1-4-19(24(21,22)23)20-17-15-13-11-9-7-5-6-8-10-12-14-16-18(2)3/h18-20H,4-17H2,1-3H3,(H,21,22,23)
InChIKeyKPOLAUFGMWWUIF-UHFFFAOYSA-N
XLogP4.17
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.61
LogP ≤ 54.17
H-Bond Donors ≤ 51
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

lithium 7-methyloctane-1-sulfonate
CID 122481716
sodium 9-methyldecane-1-sulfonate
CID 122480845
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2,22-dimethyltricosane
CID 58100191
nickel(2+);bis(propane-2-sulfonate)
CID 18692784
ethyl-dimethyl-(5-methylhexyl)phosphanium
CID 90936970
2-methylbutane;2-methyltridecane
CID 54106775
2-methylnonadecane;propan-2-one
CID 141405407
N-(5-methylhexyl)ethanesulfonamide
CID 79002950
6-methylheptylsulfamic acid
CID 87283481
2-methyldecane
CID 23415
2-methylpentaoctacontane
CID 90745672

Frequently Asked Questions

What is the IUPAC name of 1-(14-methylpentadecylazaniumyl)propane-1-sulfonate?
The IUPAC name of 1-(14-methylpentadecylazaniumyl)propane-1-sulfonate (CID 88923318) is 1-(14-methylpentadecylazaniumyl)propane-1-sulfonate.
What is the SMILES notation for 1-(14-methylpentadecylazaniumyl)propane-1-sulfonate?
The canonical SMILES for 1-(14-methylpentadecylazaniumyl)propane-1-sulfonate is CCC([NH2+]CCCCCCCCCCCCCC(C)C)S(=O)(=O)[O-].
What is the InChIKey of 1-(14-methylpentadecylazaniumyl)propane-1-sulfonate?
The InChIKey is KPOLAUFGMWWUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41NO3S/c1-4-19(24(21,22)23)20-17-15-13-11-9-7-5-6-8-10-12-14-16-18(2)3/h18-20H,4-17H2,1-3H3,(H,21,22,23).
What are the key properties of 1-(14-methylpentadecylazaniumyl)propane-1-sulfonate?
1-(14-methylpentadecylazaniumyl)propane-1-sulfonate has a molecular weight of 363.61 g/mol, XLogP of 4.17, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(14-methylpentadecylazaniumyl)propane-1-sulfonate is sourced from PubChem (CID 88923318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).