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

C22H32K2N2O6S3 — CID 87454462

IUPACdipotassium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate
SMILESCCCCCCCCCCC(=S)Cc1cc(S(=O)(=O)[O-])cc2[nH]c(CCCS(=O)(=O)[O-])nc12.[K+].[K+]
InChIInChI=1S/C22H34N2O6S3.2K/c1-2-3-4-5-6-7-8-9-11-18(31)14-17-15-19(33(28,29)30)16-20-22(17)24-21(23-20)12-10-13-32(25,26)27;;/h15-16H,2-14H2,1H3,(H,23,24)(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2
InChIKeyOEHGDSLYXQDGSM-UHFFFAOYSA-L
MW594.90 g/mol
LogP-1.60
Rot. Bonds16

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

dipotassium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate (PubChem CID 87454462) has the molecular formula C22H32K2N2O6S3 and a molecular weight of 594.90 g/mol. Its IUPAC name is dipotassium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate.

Molecular Properties

Compound Namedipotassium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate
PubChem CID87454462
Molecular FormulaC22H32K2N2O6S3
Molecular Weight594.90 g/mol
Exact Mass594.07
IUPAC Namedipotassium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate
SMILESCCCCCCCCCCC(=S)Cc1cc(S(=O)(=O)[O-])cc2[nH]c(CCCS(=O)(=O)[O-])nc12.[K+].[K+]
InChIInChI=1S/C22H34N2O6S3.2K/c1-2-3-4-5-6-7-8-9-11-18(31)14-17-15-19(33(28,29)30)16-20-22(17)24-21(23-20)12-10-13-32(25,26)27;;/h15-16H,2-14H2,1H3,(H,23,24)(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2
InChIKeyOEHGDSLYXQDGSM-UHFFFAOYSA-L
XLogP-1.60
TPSA143.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.90
LogP ≤ 5-1.60
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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Frequently Asked Questions

What is the IUPAC name of dipotassium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate?
The IUPAC name of dipotassium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate (CID 87454462) is dipotassium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate.
What is the SMILES notation for dipotassium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate?
The canonical SMILES for dipotassium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate is CCCCCCCCCCC(=S)Cc1cc(S(=O)(=O)[O-])cc2[nH]c(CCCS(=O)(=O)[O-])nc12.[K+].[K+].
What is the InChIKey of dipotassium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate?
The InChIKey is OEHGDSLYXQDGSM-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H34N2O6S3.2K/c1-2-3-4-5-6-7-8-9-11-18(31)14-17-15-19(33(28,29)30)16-20-22(17)24-21(23-20)12-10-13-32(25,26)27;;/h15-16H,2-14H2,1H3,(H,23,24)(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2.
What are the key properties of dipotassium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate?
dipotassium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate has a molecular weight of 594.90 g/mol, XLogP of -1.60, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;7-(2-sulfanylidenedodecyl)-2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate is sourced from PubChem (CID 87454462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).