disodium;2-(3-sulfonatopentyl)-3H-benzimidazole-5-sulfonate

C12H14N2Na2O6S2 — CID 159487489

IUPACdisodium;2-(3-sulfonatopentyl)-3H-benzimidazole-5-sulfonate
SMILESCCC(CCc1nc2ccc(S(=O)(=O)[O-])cc2[nH]1)S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C12H16N2O6S2.2Na/c1-2-8(21(15,16)17)4-6-12-13-10-5-3-9(22(18,19)20)7-11(10)14-12;;/h3,5,7-8H,2,4,6H2,1H3,(H,13,14)(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2
InChIKeyLXTLQYBAJRQFFI-UHFFFAOYSA-L
MW392.37 g/mol
LogP-5.27
Rot. Bonds6

About disodium;2-(3-sulfonatopentyl)-3H-benzimidazole-5-sulfonate

disodium;2-(3-sulfonatopentyl)-3H-benzimidazole-5-sulfonate (PubChem CID 159487489) has the molecular formula C12H14N2Na2O6S2 and a molecular weight of 392.37 g/mol. Its IUPAC name is disodium;2-(3-sulfonatopentyl)-3H-benzimidazole-5-sulfonate.

Molecular Properties

Compound Namedisodium;2-(3-sulfonatopentyl)-3H-benzimidazole-5-sulfonate
PubChem CID159487489
Molecular FormulaC12H14N2Na2O6S2
Molecular Weight392.37 g/mol
Exact Mass392.01
IUPAC Namedisodium;2-(3-sulfonatopentyl)-3H-benzimidazole-5-sulfonate
SMILESCCC(CCc1nc2ccc(S(=O)(=O)[O-])cc2[nH]1)S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C12H16N2O6S2.2Na/c1-2-8(21(15,16)17)4-6-12-13-10-5-3-9(22(18,19)20)7-11(10)14-12;;/h3,5,7-8H,2,4,6H2,1H3,(H,13,14)(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2
InChIKeyLXTLQYBAJRQFFI-UHFFFAOYSA-L
XLogP-5.27
TPSA143.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 5-5.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-3H-benzimidazole-5-sulfonate
CID 153436267
dipotassium;2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate
CID 160933616
2-(3-methylbutyl)-6-methylsulfonyl-1H-benzimidazole
CID 62068084
2-ethyl-6-[(2-ethyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 139799496
2-ethyl-3H-benzimidazole-5-sulfonamide
CID 60649079
[6-[[2-(hydroxymethyl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazol-2-yl]methanol
CID 1080107
2-[[6-(dimethylsulfamoyl)-1H-benzimidazol-2-yl]methoxymethyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide
CID 45259137
2-benzyl-6-methylsulfonyl-1H-benzimidazole
CID 62067786
2-propyl-3H-benzimidazole-5-carbaldehyde
CID 45077925
2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride
CID 43829262
2-[(3R)-3-hydroxybutyl]-3H-benzimidazole-5-carboxylate
CID 6937344
N-[2-(6-ethyl-1H-benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine
CID 82337145

Frequently Asked Questions

What is the IUPAC name of disodium;2-(3-sulfonatopentyl)-3H-benzimidazole-5-sulfonate?
The IUPAC name of disodium;2-(3-sulfonatopentyl)-3H-benzimidazole-5-sulfonate (CID 159487489) is disodium;2-(3-sulfonatopentyl)-3H-benzimidazole-5-sulfonate.
What is the SMILES notation for disodium;2-(3-sulfonatopentyl)-3H-benzimidazole-5-sulfonate?
The canonical SMILES for disodium;2-(3-sulfonatopentyl)-3H-benzimidazole-5-sulfonate is CCC(CCc1nc2ccc(S(=O)(=O)[O-])cc2[nH]1)S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-(3-sulfonatopentyl)-3H-benzimidazole-5-sulfonate?
The InChIKey is LXTLQYBAJRQFFI-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H16N2O6S2.2Na/c1-2-8(21(15,16)17)4-6-12-13-10-5-3-9(22(18,19)20)7-11(10)14-12;;/h3,5,7-8H,2,4,6H2,1H3,(H,13,14)(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2.
What are the key properties of disodium;2-(3-sulfonatopentyl)-3H-benzimidazole-5-sulfonate?
disodium;2-(3-sulfonatopentyl)-3H-benzimidazole-5-sulfonate has a molecular weight of 392.37 g/mol, XLogP of -5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(3-sulfonatopentyl)-3H-benzimidazole-5-sulfonate is sourced from PubChem (CID 159487489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).