dipotassium;7-(2-sulfanylidenehexadecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate

C26H40K2N2O6S3 — CID 87454891

IUPACdipotassium;7-(2-sulfanylidenehexadecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate
SMILESCCCCCCCCCCCCCCC(=S)Cc1cc(S(=O)(=O)[O-])cc2[nH]c(CCCS(=O)(=O)[O-])nc12.[K+].[K+]
InChIInChI=1S/C26H42N2O6S3.2K/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-22(35)18-21-19-23(37(32,33)34)20-24-26(21)28-25(27-24)16-14-17-36(29,30)31;;/h19-20H,2-18H2,1H3,(H,27,28)(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
InChIKeyGDRLXFXJSBCAKI-UHFFFAOYSA-L
MW651.01 g/mol
LogP-0.04
Rot. Bonds20

About dipotassium;7-(2-sulfanylidenehexadecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate

dipotassium;7-(2-sulfanylidenehexadecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate (PubChem CID 87454891) has the molecular formula C26H40K2N2O6S3 and a molecular weight of 651.01 g/mol. Its IUPAC name is dipotassium;7-(2-sulfanylidenehexadecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate.

Molecular Properties

Compound Namedipotassium;7-(2-sulfanylidenehexadecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate
PubChem CID87454891
Molecular FormulaC26H40K2N2O6S3
Molecular Weight651.01 g/mol
Exact Mass650.13
IUPAC Namedipotassium;7-(2-sulfanylidenehexadecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate
SMILESCCCCCCCCCCCCCCC(=S)Cc1cc(S(=O)(=O)[O-])cc2[nH]c(CCCS(=O)(=O)[O-])nc12.[K+].[K+]
InChIInChI=1S/C26H42N2O6S3.2K/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-22(35)18-21-19-23(37(32,33)34)20-24-26(21)28-25(27-24)16-14-17-36(29,30)31;;/h19-20H,2-18H2,1H3,(H,27,28)(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
InChIKeyGDRLXFXJSBCAKI-UHFFFAOYSA-L
XLogP-0.04
TPSA143.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.01
LogP ≤ 5-0.04
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-sulfanylidenedodecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate
CID 87454462
disodium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatobutyl)-3H-benzimidazole-5-sulfonate
CID 87455180
potassium 2-pentadecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonate
CID 141210196
dipotassium;2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate
CID 160933616
2-dodecyl-7-(3-sulfobutyl)-3H-benzimidazole-5-sulfonic acid
CID 87268902
potassium undecane-1-sulfonate
CID 23711356
potassium tridecane-1-sulfonate
CID 23711351
potassium 4-hexylnaphthalene-2-sulfonate
CID 101317155
potassium 4-decylnaphthalene-2-sulfonate
CID 101317209
2-heptadecyl-1H-benzimidazole;sulfuric acid
CID 70491996
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758

Frequently Asked Questions

What is the IUPAC name of dipotassium;7-(2-sulfanylidenehexadecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate?
The IUPAC name of dipotassium;7-(2-sulfanylidenehexadecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate (CID 87454891) is dipotassium;7-(2-sulfanylidenehexadecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate.
What is the SMILES notation for dipotassium;7-(2-sulfanylidenehexadecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate?
The canonical SMILES for dipotassium;7-(2-sulfanylidenehexadecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate is CCCCCCCCCCCCCCC(=S)Cc1cc(S(=O)(=O)[O-])cc2[nH]c(CCCS(=O)(=O)[O-])nc12.[K+].[K+].
What is the InChIKey of dipotassium;7-(2-sulfanylidenehexadecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate?
The InChIKey is GDRLXFXJSBCAKI-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H42N2O6S3.2K/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-22(35)18-21-19-23(37(32,33)34)20-24-26(21)28-25(27-24)16-14-17-36(29,30)31;;/h19-20H,2-18H2,1H3,(H,27,28)(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2.
What are the key properties of dipotassium;7-(2-sulfanylidenehexadecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate?
dipotassium;7-(2-sulfanylidenehexadecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate has a molecular weight of 651.01 g/mol, XLogP of -0.04, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;7-(2-sulfanylidenehexadecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate is sourced from PubChem (CID 87454891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).