2-dodecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonic acid

C23H38N2O6S2 — CID 87268902

IUPAC2-dodecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonic acid
SMILESCCCCCCCCCCCCc1nc2c(CCC(C)S(=O)(=O)O)cc(S(=O)(=O)O)cc2[nH]1
InChIInChI=1S/C23H38N2O6S2/c1-3-4-5-6-7-8-9-10-11-12-13-22-24-21-17-20(33(29,30)31)16-19(23(21)25-22)15-14-18(2)32(26,27)28/h16-18H,3-15H2,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)
InChIKeyKPGIUFAQZFWYOT-UHFFFAOYSA-N
MW502.70 g/mol
LogP5.48
Rot. Bonds16

About 2-dodecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonic acid

2-dodecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonic acid (PubChem CID 87268902) has the molecular formula C23H38N2O6S2 and a molecular weight of 502.70 g/mol. Its IUPAC name is 2-dodecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name2-dodecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonic acid
PubChem CID87268902
Molecular FormulaC23H38N2O6S2
Molecular Weight502.70 g/mol
Exact Mass502.22
IUPAC Name2-dodecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonic acid
SMILESCCCCCCCCCCCCc1nc2c(CCC(C)S(=O)(=O)O)cc(S(=O)(=O)O)cc2[nH]1
InChIInChI=1S/C23H38N2O6S2/c1-3-4-5-6-7-8-9-10-11-12-13-22-24-21-17-20(33(29,30)31)16-19(23(21)25-22)15-14-18(2)32(26,27)28/h16-18H,3-15H2,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)
InChIKeyKPGIUFAQZFWYOT-UHFFFAOYSA-N
XLogP5.48
TPSA137.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

potassium 2-pentadecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonate
CID 141210196
2-dodecyl-4-(3-sulfobutyl)-1H-benzimidazole-5-sulfonic acid
CID 87268678
disodium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatobutyl)-3H-benzimidazole-5-sulfonate
CID 87455180
dipotassium;7-(2-sulfanylidenehexadecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate
CID 87454891
dipotassium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate
CID 87454462
lithium;hydride;3-(2-methylpropyl)-4-pentadecylbenzenesulfonic acid
CID 173455208
dodecane-2-sulfonic acid
CID 18963549
pentadecane-2-sulfonic acid
CID 22415353
2-heptadecyl-1H-benzimidazole;sulfuric acid
CID 70491996
2-hexyl-5-methyl-1H-imidazole;sulfuric acid
CID 175268220
4,6-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319657
3,5-dichloro-4-octylbenzenesulfonic acid
CID 87360895

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonic acid?
The IUPAC name of 2-dodecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonic acid (CID 87268902) is 2-dodecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonic acid.
What is the SMILES notation for 2-dodecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonic acid?
The canonical SMILES for 2-dodecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonic acid is CCCCCCCCCCCCc1nc2c(CCC(C)S(=O)(=O)O)cc(S(=O)(=O)O)cc2[nH]1.
What is the InChIKey of 2-dodecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonic acid?
The InChIKey is KPGIUFAQZFWYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O6S2/c1-3-4-5-6-7-8-9-10-11-12-13-22-24-21-17-20(33(29,30)31)16-19(23(21)25-22)15-14-18(2)32(26,27)28/h16-18H,3-15H2,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31).
What are the key properties of 2-dodecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonic acid?
2-dodecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonic acid has a molecular weight of 502.70 g/mol, XLogP of 5.48, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonic acid is sourced from PubChem (CID 87268902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).