potassium 2-pentadecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonate

C26H43KN2O6S2 — CID 141210196

IUPACpotassium 2-pentadecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonate
SMILESCCCCCCCCCCCCCCCc1nc2c(CCC(C)S(=O)(=O)O)cc(S(=O)(=O)[O-])cc2[nH]1.[K+]
InChIInChI=1S/C26H44N2O6S2.K/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-27-24-20-23(36(32,33)34)19-22(26(24)28-25)18-17-21(2)35(29,30)31;/h19-21H,3-18H2,1-2H3,(H,27,28)(H,29,30,31)(H,32,33,34);/q;+1/p-1
InChIKeyJXIDBCOCKFMCAX-UHFFFAOYSA-M
MW582.87 g/mol
LogP3.31
Rot. Bonds19

About potassium 2-pentadecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonate

potassium 2-pentadecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonate (PubChem CID 141210196) has the molecular formula C26H43KN2O6S2 and a molecular weight of 582.87 g/mol. Its IUPAC name is potassium 2-pentadecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonate.

Molecular Properties

Compound Namepotassium 2-pentadecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonate
PubChem CID141210196
Molecular FormulaC26H43KN2O6S2
Molecular Weight582.87 g/mol
Exact Mass582.22
IUPAC Namepotassium 2-pentadecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonate
SMILESCCCCCCCCCCCCCCCc1nc2c(CCC(C)S(=O)(=O)O)cc(S(=O)(=O)[O-])cc2[nH]1.[K+]
InChIInChI=1S/C26H44N2O6S2.K/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-27-24-20-23(36(32,33)34)19-22(26(24)28-25)18-17-21(2)35(29,30)31;/h19-21H,3-18H2,1-2H3,(H,27,28)(H,29,30,31)(H,32,33,34);/q;+1/p-1
InChIKeyJXIDBCOCKFMCAX-UHFFFAOYSA-M
XLogP3.31
TPSA140.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.87
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-dodecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonic acid
CID 87268902
disodium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatobutyl)-3H-benzimidazole-5-sulfonate
CID 87455180
dipotassium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate
CID 87454462
dipotassium;7-(2-sulfanylidenehexadecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate
CID 87454891
2-dodecyl-4-(3-sulfobutyl)-1H-benzimidazole-5-sulfonic acid
CID 87268678
2-heptadecyl-1H-benzimidazole;sulfuric acid
CID 70491996
2-hexyl-5-methyl-1H-imidazole;sulfuric acid
CID 175268220
potassium 4-decylnaphthalene-2-sulfonate
CID 101317209
potassium 4-hexylnaphthalene-2-sulfonate
CID 101317155
dodecane-2-sulfonic acid
CID 18963549
pentadecane-2-sulfonic acid
CID 22415353
potassium 6,7-di(undecyl)naphthalene-2-sulfonate
CID 101324091

Frequently Asked Questions

What is the IUPAC name of potassium 2-pentadecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonate?
The IUPAC name of potassium 2-pentadecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonate (CID 141210196) is potassium 2-pentadecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonate.
What is the SMILES notation for potassium 2-pentadecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonate?
The canonical SMILES for potassium 2-pentadecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonate is CCCCCCCCCCCCCCCc1nc2c(CCC(C)S(=O)(=O)O)cc(S(=O)(=O)[O-])cc2[nH]1.[K+].
What is the InChIKey of potassium 2-pentadecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonate?
The InChIKey is JXIDBCOCKFMCAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H44N2O6S2.K/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-27-24-20-23(36(32,33)34)19-22(26(24)28-25)18-17-21(2)35(29,30)31;/h19-21H,3-18H2,1-2H3,(H,27,28)(H,29,30,31)(H,32,33,34);/q;+1/p-1.
What are the key properties of potassium 2-pentadecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonate?
potassium 2-pentadecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonate has a molecular weight of 582.87 g/mol, XLogP of 3.31, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-pentadecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonate is sourced from PubChem (CID 141210196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).