disodium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatobutyl)-3H-benzimidazole-5-sulfonate

C23H34N2Na2O6S3 — CID 87455180

IUPACdisodium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatobutyl)-3H-benzimidazole-5-sulfonate
SMILESCCCCCCCCCCC(=S)Cc1cc(S(=O)(=O)[O-])cc2[nH]c(CCC(C)S(=O)(=O)[O-])nc12.[Na+].[Na+]
InChIInChI=1S/C23H36N2O6S3.2Na/c1-3-4-5-6-7-8-9-10-11-19(32)14-18-15-20(34(29,30)31)16-21-23(18)25-22(24-21)13-12-17(2)33(26,27)28;;/h15-17H,3-14H2,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2
InChIKeyCJKZJJREMZXNFQ-UHFFFAOYSA-L
MW576.71 g/mol
LogP-1.22
Rot. Bonds16

About disodium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatobutyl)-3H-benzimidazole-5-sulfonate

disodium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatobutyl)-3H-benzimidazole-5-sulfonate (PubChem CID 87455180) has the molecular formula C23H34N2Na2O6S3 and a molecular weight of 576.71 g/mol. Its IUPAC name is disodium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatobutyl)-3H-benzimidazole-5-sulfonate.

Molecular Properties

Compound Namedisodium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatobutyl)-3H-benzimidazole-5-sulfonate
PubChem CID87455180
Molecular FormulaC23H34N2Na2O6S3
Molecular Weight576.71 g/mol
Exact Mass576.14
IUPAC Namedisodium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatobutyl)-3H-benzimidazole-5-sulfonate
SMILESCCCCCCCCCCC(=S)Cc1cc(S(=O)(=O)[O-])cc2[nH]c(CCC(C)S(=O)(=O)[O-])nc12.[Na+].[Na+]
InChIInChI=1S/C23H36N2O6S3.2Na/c1-3-4-5-6-7-8-9-10-11-19(32)14-18-15-20(34(29,30)31)16-21-23(18)25-22(24-21)13-12-17(2)33(26,27)28;;/h15-17H,3-14H2,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2
InChIKeyCJKZJJREMZXNFQ-UHFFFAOYSA-L
XLogP-1.22
TPSA143.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.71
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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
potassium 2-pentadecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonate
CID 141210196
2-dodecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonic acid
CID 87268902
disodium;2-(3-sulfonatopentyl)-3H-benzimidazole-5-sulfonate
CID 159487489
2-dodecyl-4-(3-sulfobutyl)-1H-benzimidazole-5-sulfonic acid
CID 87268678
sodium 3,5-dihexylbenzenesulfonate
CID 20871089
sodium 4,6-dihexylnaphthalene-2-sulfonate
CID 101325027
sodium (Z)-octadec-9-ene-2-sulfonate
CID 175536487
sodium 4-decan-2-ylbenzenesulfonate
CID 23691725
2-(3-methylbutyl)-6-methylsulfonyl-1H-benzimidazole
CID 62068084
potassium 4-hexylnaphthalene-2-sulfonate
CID 101317155

Frequently Asked Questions

What is the IUPAC name of disodium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatobutyl)-3H-benzimidazole-5-sulfonate?
The IUPAC name of disodium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatobutyl)-3H-benzimidazole-5-sulfonate (CID 87455180) is disodium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatobutyl)-3H-benzimidazole-5-sulfonate.
What is the SMILES notation for disodium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatobutyl)-3H-benzimidazole-5-sulfonate?
The canonical SMILES for disodium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatobutyl)-3H-benzimidazole-5-sulfonate is CCCCCCCCCCC(=S)Cc1cc(S(=O)(=O)[O-])cc2[nH]c(CCC(C)S(=O)(=O)[O-])nc12.[Na+].[Na+].
What is the InChIKey of disodium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatobutyl)-3H-benzimidazole-5-sulfonate?
The InChIKey is CJKZJJREMZXNFQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H36N2O6S3.2Na/c1-3-4-5-6-7-8-9-10-11-19(32)14-18-15-20(34(29,30)31)16-21-23(18)25-22(24-21)13-12-17(2)33(26,27)28;;/h15-17H,3-14H2,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2.
What are the key properties of disodium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatobutyl)-3H-benzimidazole-5-sulfonate?
disodium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatobutyl)-3H-benzimidazole-5-sulfonate has a molecular weight of 576.71 g/mol, XLogP of -1.22, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatobutyl)-3H-benzimidazole-5-sulfonate is sourced from PubChem (CID 87455180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).