3-[(2E)-2-[(E)-3-(1,3-dimethyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate

C29H34F3N5O5S2 — CID 22895915

IUPAC3-[(2E)-2-[(E)-3-(1,3-dimethyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate
SMILESCN1/C(=C\C=C\c2n(C)c3cc(S(=O)(=O)N4CCCCC4)ccc3[n+]2C)N(CCCS(=O)(=O)[O-])c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C29H34F3N5O5S2/c1-33-23-14-12-22(44(41,42)36-15-5-4-6-16-36)20-25(23)35(3)27(33)9-7-10-28-34(2)24-13-11-21(29(30,31)32)19-26(24)37(28)17-8-18-43(38,39)40/h7,9-14,19-20H,4-6,8,15-18H2,1-3H3
InChIKeyZSLGNOYHLNMSLL-UHFFFAOYSA-N
MW653.75 g/mol
LogP3.94
Rot. Bonds8

About 3-[(2E)-2-[(E)-3-(1,3-dimethyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate

3-[(2E)-2-[(E)-3-(1,3-dimethyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate (PubChem CID 22895915) has the molecular formula C29H34F3N5O5S2 and a molecular weight of 653.75 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-3-(1,3-dimethyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(2E)-2-[(E)-3-(1,3-dimethyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate
PubChem CID22895915
Molecular FormulaC29H34F3N5O5S2
Molecular Weight653.75 g/mol
Exact Mass653.20
IUPAC Name3-[(2E)-2-[(E)-3-(1,3-dimethyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate
SMILESCN1/C(=C\C=C\c2n(C)c3cc(S(=O)(=O)N4CCCCC4)ccc3[n+]2C)N(CCCS(=O)(=O)[O-])c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C29H34F3N5O5S2/c1-33-23-14-12-22(44(41,42)36-15-5-4-6-16-36)20-25(23)35(3)27(33)9-7-10-28-34(2)24-13-11-21(29(30,31)32)19-26(24)37(28)17-8-18-43(38,39)40/h7,9-14,19-20H,4-6,8,15-18H2,1-3H3
InChIKeyZSLGNOYHLNMSLL-UHFFFAOYSA-N
XLogP3.94
TPSA109.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.75
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(E)-3-(1,3-dimethyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[(2E)-2-[(E)-3-(1,3-dimethyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate (CID 22895915) is 3-[(2E)-2-[(E)-3-(1,3-dimethyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[(2E)-2-[(E)-3-(1,3-dimethyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[(2E)-2-[(E)-3-(1,3-dimethyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate is CN1/C(=C\C=C\c2n(C)c3cc(S(=O)(=O)N4CCCCC4)ccc3[n+]2C)N(CCCS(=O)(=O)[O-])c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[(2E)-2-[(E)-3-(1,3-dimethyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate?
The InChIKey is ZSLGNOYHLNMSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O5S2/c1-33-23-14-12-22(44(41,42)36-15-5-4-6-16-36)20-25(23)35(3)27(33)9-7-10-28-34(2)24-13-11-21(29(30,31)32)19-26(24)37(28)17-8-18-43(38,39)40/h7,9-14,19-20H,4-6,8,15-18H2,1-3H3.
What are the key properties of 3-[(2E)-2-[(E)-3-(1,3-dimethyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate?
3-[(2E)-2-[(E)-3-(1,3-dimethyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate has a molecular weight of 653.75 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(E)-3-(1,3-dimethyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 22895915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).