4-[4-(hexadecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid

C26H47N2O4S+ — CID 102130265

IUPAC4-[4-(hexadecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCNC(=O)c1cc[n+](CCCCS(=O)(=O)O)cc1
InChIInChI=1S/C26H46N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-26(29)25-18-22-28(23-19-25)21-16-17-24-33(30,31)32/h18-19,22-23H,2-17,20-21,24H2,1H3,(H-,27,29,30,31,32)/p+1
InChIKeyKVEPDZCTISVDJI-UHFFFAOYSA-O
MW483.74 g/mol
LogP5.85
Rot. Bonds21

About 4-[4-(hexadecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid

4-[4-(hexadecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid (PubChem CID 102130265) has the molecular formula C26H47N2O4S+ and a molecular weight of 483.74 g/mol. Its IUPAC name is 4-[4-(hexadecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[4-(hexadecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid
PubChem CID102130265
Molecular FormulaC26H47N2O4S+
Molecular Weight483.74 g/mol
Exact Mass483.33
IUPAC Name4-[4-(hexadecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCNC(=O)c1cc[n+](CCCCS(=O)(=O)O)cc1
InChIInChI=1S/C26H46N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-26(29)25-18-22-28(23-19-25)21-16-17-24-33(30,31)32/h18-19,22-23H,2-17,20-21,24H2,1H3,(H-,27,29,30,31,32)/p+1
InChIKeyKVEPDZCTISVDJI-UHFFFAOYSA-O
XLogP5.85
TPSA87.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.74
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-(tetradecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 102130264
1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide
CID 11467950
N-dodecyl-1-methylpyridin-1-ium-4-carboxamide;hydrobromide
CID 126959756
bis(1-octyl-N-[6-[(1-octylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide);bis(3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.22,31.226,33.13,30.15,8.110,13.115,18.120,23.125,28.135,41.137,55.143,45.147,49.151,53]hexacontane-34,36,38,39,40,42,44,46,48,50,52,54-dodecone);tetrabromide;dodecahydrate
CID 139182130
1-octyl-N-[4-[(1-octylpyridin-1-ium-4-carbonyl)amino]phenyl]pyridin-1-ium-4-carboxamide dibromide
CID 11297013
4-(nonylcarbamoyl)benzenesulfonyl chloride
CID 110823481
N-decyl-4-hydroxybenzamide
CID 15277871
CID 131885807
CID 131885807
4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid
CID 13169114
4-(methylsulfamoyl)-N-nonylbenzamide
CID 46549901
4-bromo-N-hexadecylbenzamide
CID 54791037
4-tert-butyl-N-nonylbenzamide
CID 4642451

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hexadecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[4-(hexadecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid (CID 102130265) is 4-[4-(hexadecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[4-(hexadecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[4-(hexadecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid is CCCCCCCCCCCCCCCCNC(=O)c1cc[n+](CCCCS(=O)(=O)O)cc1.
What is the InChIKey of 4-[4-(hexadecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid?
The InChIKey is KVEPDZCTISVDJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H46N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-26(29)25-18-22-28(23-19-25)21-16-17-24-33(30,31)32/h18-19,22-23H,2-17,20-21,24H2,1H3,(H-,27,29,30,31,32)/p+1.
What are the key properties of 4-[4-(hexadecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid?
4-[4-(hexadecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid has a molecular weight of 483.74 g/mol, XLogP of 5.85, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hexadecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 102130265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).