4-[2-[2-[2-[3-ethyl-2-[3-(1-ethyl-3,5-dimethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-6-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]benzenesulfonate

C36H44N4O6S — CID 59071160

IUPAC4-[2-[2-[2-[3-ethyl-2-[3-(1-ethyl-3,5-dimethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-6-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]benzenesulfonate
SMILESCCN1C(=CC=Cc2n(C)c3cc(C)ccc3[n+]2CC)N(CCOCCOCCOc2ccc(S(=O)(=O)[O-])cc2)c2cc(C)ccc21
InChIInChI=1S/C36H44N4O6S/c1-6-38-31-17-11-27(3)25-33(31)37(5)35(38)9-8-10-36-39(7-2)32-18-12-28(4)26-34(32)40(36)19-20-44-21-22-45-23-24-46-29-13-15-30(16-14-29)47(41,42)43/h8-18,25-26H,6-7,19-24H2,1-5H3
InChIKeyRGHQRAJVWQACFZ-UHFFFAOYSA-N
MW660.84 g/mol
LogP5.32
Rot. Bonds15

About 4-[2-[2-[2-[3-ethyl-2-[3-(1-ethyl-3,5-dimethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-6-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]benzenesulfonate

4-[2-[2-[2-[3-ethyl-2-[3-(1-ethyl-3,5-dimethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-6-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]benzenesulfonate (PubChem CID 59071160) has the molecular formula C36H44N4O6S and a molecular weight of 660.84 g/mol. Its IUPAC name is 4-[2-[2-[2-[3-ethyl-2-[3-(1-ethyl-3,5-dimethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-6-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]benzenesulfonate.

Molecular Properties

Compound Name4-[2-[2-[2-[3-ethyl-2-[3-(1-ethyl-3,5-dimethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-6-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]benzenesulfonate
PubChem CID59071160
Molecular FormulaC36H44N4O6S
Molecular Weight660.84 g/mol
Exact Mass660.30
IUPAC Name4-[2-[2-[2-[3-ethyl-2-[3-(1-ethyl-3,5-dimethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-6-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]benzenesulfonate
SMILESCCN1C(=CC=Cc2n(C)c3cc(C)ccc3[n+]2CC)N(CCOCCOCCOc2ccc(S(=O)(=O)[O-])cc2)c2cc(C)ccc21
InChIInChI=1S/C36H44N4O6S/c1-6-38-31-17-11-27(3)25-33(31)37(5)35(38)9-8-10-36-39(7-2)32-18-12-28(4)26-34(32)40(36)19-20-44-21-22-45-23-24-46-29-13-15-30(16-14-29)47(41,42)43/h8-18,25-26H,6-7,19-24H2,1-5H3
InChIKeyRGHQRAJVWQACFZ-UHFFFAOYSA-N
XLogP5.32
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.84
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[2-[2-[2-[3-ethyl-2-[3-(1-ethyl-3,5-dimethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-6-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]benzenesulfonate?
The IUPAC name of 4-[2-[2-[2-[3-ethyl-2-[3-(1-ethyl-3,5-dimethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-6-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]benzenesulfonate (CID 59071160) is 4-[2-[2-[2-[3-ethyl-2-[3-(1-ethyl-3,5-dimethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-6-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]benzenesulfonate.
What is the SMILES notation for 4-[2-[2-[2-[3-ethyl-2-[3-(1-ethyl-3,5-dimethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-6-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]benzenesulfonate?
The canonical SMILES for 4-[2-[2-[2-[3-ethyl-2-[3-(1-ethyl-3,5-dimethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-6-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]benzenesulfonate is CCN1C(=CC=Cc2n(C)c3cc(C)ccc3[n+]2CC)N(CCOCCOCCOc2ccc(S(=O)(=O)[O-])cc2)c2cc(C)ccc21.
What is the InChIKey of 4-[2-[2-[2-[3-ethyl-2-[3-(1-ethyl-3,5-dimethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-6-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]benzenesulfonate?
The InChIKey is RGHQRAJVWQACFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O6S/c1-6-38-31-17-11-27(3)25-33(31)37(5)35(38)9-8-10-36-39(7-2)32-18-12-28(4)26-34(32)40(36)19-20-44-21-22-45-23-24-46-29-13-15-30(16-14-29)47(41,42)43/h8-18,25-26H,6-7,19-24H2,1-5H3.
What are the key properties of 4-[2-[2-[2-[3-ethyl-2-[3-(1-ethyl-3,5-dimethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-6-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]benzenesulfonate?
4-[2-[2-[2-[3-ethyl-2-[3-(1-ethyl-3,5-dimethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-6-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]benzenesulfonate has a molecular weight of 660.84 g/mol, XLogP of 5.32, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[3-ethyl-2-[3-(1-ethyl-3,5-dimethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-6-methylbenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]benzenesulfonate is sourced from PubChem (CID 59071160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).