3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid

C29H32F3N6O6S2+ — CID 135968644

IUPAC3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid
SMILESCN1/C(=C\C=C\c2n(C#CN)c3cc(S(=O)(=O)N4CCOCC4)ccc3[n+]2C)N(CCCS(=O)(=O)O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C29H31F3N6O6S2/c1-34-23-9-7-21(29(30,31)32)19-25(23)37(12-4-18-45(39,40)41)27(34)5-3-6-28-35(2)24-10-8-22(20-26(24)38(28)13-11-33)46(42,43)36-14-16-44-17-15-36/h3,5-10,19-20H,4,12,14-18,33H2,1-2H3/p+1
InChIKeyPIJLUGLDZLRWCY-UHFFFAOYSA-O
MW681.74 g/mol
LogP2.32
Rot. Bonds8

About 3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid

3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid (PubChem CID 135968644) has the molecular formula C29H32F3N6O6S2+ and a molecular weight of 681.74 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid
PubChem CID135968644
Molecular FormulaC29H32F3N6O6S2+
Molecular Weight681.74 g/mol
Exact Mass681.18
IUPAC Name3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid
SMILESCN1/C(=C\C=C\c2n(C#CN)c3cc(S(=O)(=O)N4CCOCC4)ccc3[n+]2C)N(CCCS(=O)(=O)O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C29H31F3N6O6S2/c1-34-23-9-7-21(29(30,31)32)19-25(23)37(12-4-18-45(39,40)41)27(34)5-3-6-28-35(2)24-10-8-22(20-26(24)38(28)13-11-33)46(42,43)36-14-16-44-17-15-36/h3,5-10,19-20H,4,12,14-18,33H2,1-2H3/p+1
InChIKeyPIJLUGLDZLRWCY-UHFFFAOYSA-O
XLogP2.32
TPSA142.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.74
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid (CID 135968644) is 3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid is CN1/C(=C\C=C\c2n(C#CN)c3cc(S(=O)(=O)N4CCOCC4)ccc3[n+]2C)N(CCCS(=O)(=O)O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid?
The InChIKey is PIJLUGLDZLRWCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H31F3N6O6S2/c1-34-23-9-7-21(29(30,31)32)19-25(23)37(12-4-18-45(39,40)41)27(34)5-3-6-28-35(2)24-10-8-22(20-26(24)38(28)13-11-33)46(42,43)36-14-16-44-17-15-36/h3,5-10,19-20H,4,12,14-18,33H2,1-2H3/p+1.
What are the key properties of 3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid?
3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid has a molecular weight of 681.74 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 135968644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).