sodium;2-[2-(dimethylamino)ethylsulfanylmethyl]-3H-benzimidazole-5-sulfonic acid;hydride

C12H18N3NaO3S2 — CID 173408030

IUPACsodium;2-[2-(dimethylamino)ethylsulfanylmethyl]-3H-benzimidazole-5-sulfonic acid;hydride
SMILESCN(C)CCSCc1nc2ccc(S(=O)(=O)O)cc2[nH]1.[H-].[Na+]
InChIInChI=1S/C12H17N3O3S2.Na.H/c1-15(2)5-6-19-8-12-13-10-4-3-9(20(16,17)18)7-11(10)14-12;;/h3-4,7H,5-6,8H2,1-2H3,(H,13,14)(H,16,17,18);;/q;+1;-1
InChIKeyBNEMUEWHLLOVCG-UHFFFAOYSA-N
MW339.42 g/mol
LogP-1.28
Rot. Bonds6

About sodium;2-[2-(dimethylamino)ethylsulfanylmethyl]-3H-benzimidazole-5-sulfonic acid;hydride

sodium;2-[2-(dimethylamino)ethylsulfanylmethyl]-3H-benzimidazole-5-sulfonic acid;hydride (PubChem CID 173408030) has the molecular formula C12H18N3NaO3S2 and a molecular weight of 339.42 g/mol. Its IUPAC name is sodium;2-[2-(dimethylamino)ethylsulfanylmethyl]-3H-benzimidazole-5-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;2-[2-(dimethylamino)ethylsulfanylmethyl]-3H-benzimidazole-5-sulfonic acid;hydride
PubChem CID173408030
Molecular FormulaC12H18N3NaO3S2
Molecular Weight339.42 g/mol
Exact Mass339.07
IUPAC Namesodium;2-[2-(dimethylamino)ethylsulfanylmethyl]-3H-benzimidazole-5-sulfonic acid;hydride
SMILESCN(C)CCSCc1nc2ccc(S(=O)(=O)O)cc2[nH]1.[H-].[Na+]
InChIInChI=1S/C12H17N3O3S2.Na.H/c1-15(2)5-6-19-8-12-13-10-4-3-9(20(16,17)18)7-11(10)14-12;;/h3-4,7H,5-6,8H2,1-2H3,(H,13,14)(H,16,17,18);;/q;+1;-1
InChIKeyBNEMUEWHLLOVCG-UHFFFAOYSA-N
XLogP-1.28
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
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

2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride
CID 43829262
2-(nitrosomethyl)-3H-benzimidazole-5-sulfonic acid
CID 138745875
[6-[[2-(hydroxymethyl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazol-2-yl]methanol
CID 1080107
2-heptadecylsulfanyl-3H-benzimidazole-5-sulfonic acid
CID 11374789
2-ethyl-6-[(2-ethyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 139799496
2-[[6-(dimethylsulfamoyl)-1H-benzimidazol-2-yl]methoxymethyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide
CID 45259137
2-ethyl-3H-benzimidazole-5-sulfonamide
CID 60649079
(Z)-[1-amino-3-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]methylsulfanyl]propylidene]urea
CID 13453091
2-[2-[2-[(5-sulfo-1H-indol-2-yl)sulfanyl]ethylsulfanyl]ethylsulfanyl]-3H-benzimidazole-5-sulfonic acid
CID 22942743
4-[(6-ethyl-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid
CID 82337190
methyl 3-[(6-amino-1H-benzimidazol-2-yl)methylsulfanyl]propanoate
CID 43617726
N-[2-(dimethylamino)ethyl]-2-methyl-3H-benzimidazole-5-sulfonamide
CID 110760103

Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-(dimethylamino)ethylsulfanylmethyl]-3H-benzimidazole-5-sulfonic acid;hydride?
The IUPAC name of sodium;2-[2-(dimethylamino)ethylsulfanylmethyl]-3H-benzimidazole-5-sulfonic acid;hydride (CID 173408030) is sodium;2-[2-(dimethylamino)ethylsulfanylmethyl]-3H-benzimidazole-5-sulfonic acid;hydride.
What is the SMILES notation for sodium;2-[2-(dimethylamino)ethylsulfanylmethyl]-3H-benzimidazole-5-sulfonic acid;hydride?
The canonical SMILES for sodium;2-[2-(dimethylamino)ethylsulfanylmethyl]-3H-benzimidazole-5-sulfonic acid;hydride is CN(C)CCSCc1nc2ccc(S(=O)(=O)O)cc2[nH]1.[H-].[Na+].
What is the InChIKey of sodium;2-[2-(dimethylamino)ethylsulfanylmethyl]-3H-benzimidazole-5-sulfonic acid;hydride?
The InChIKey is BNEMUEWHLLOVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S2.Na.H/c1-15(2)5-6-19-8-12-13-10-4-3-9(20(16,17)18)7-11(10)14-12;;/h3-4,7H,5-6,8H2,1-2H3,(H,13,14)(H,16,17,18);;/q;+1;-1.
What are the key properties of sodium;2-[2-(dimethylamino)ethylsulfanylmethyl]-3H-benzimidazole-5-sulfonic acid;hydride?
sodium;2-[2-(dimethylamino)ethylsulfanylmethyl]-3H-benzimidazole-5-sulfonic acid;hydride has a molecular weight of 339.42 g/mol, XLogP of -1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[2-(dimethylamino)ethylsulfanylmethyl]-3H-benzimidazole-5-sulfonic acid;hydride is sourced from PubChem (CID 173408030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).