(2E)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-5,6-dichloro-3-methylbenzimidazole

C27H31Cl4N4+ — CID 25066244

IUPAC(2E)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-5,6-dichloro-3-methylbenzimidazole
SMILESCCCCN1/C(=C/C=C/c2n(CCCC)c3cc(Cl)c(Cl)cc3[n+]2C)N(C)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C27H31Cl4N4/c1-5-7-12-34-24-16-20(30)18(28)14-22(24)32(3)26(34)10-9-11-27-33(4)23-15-19(29)21(31)17-25(23)35(27)13-8-6-2/h9-11,14-17H,5-8,12-13H2,1-4H3/q+1
InChIKeyKKNWGHWOVJLOFM-UHFFFAOYSA-N
MW553.39 g/mol
LogP8.49
Rot. Bonds8

About (2E)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-5,6-dichloro-3-methylbenzimidazole

(2E)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-5,6-dichloro-3-methylbenzimidazole (PubChem CID 25066244) has the molecular formula C27H31Cl4N4+ and a molecular weight of 553.39 g/mol. Its IUPAC name is (2E)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-5,6-dichloro-3-methylbenzimidazole.

Molecular Properties

Compound Name(2E)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-5,6-dichloro-3-methylbenzimidazole
PubChem CID25066244
Molecular FormulaC27H31Cl4N4+
Molecular Weight553.39 g/mol
Exact Mass551.13
IUPAC Name(2E)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-5,6-dichloro-3-methylbenzimidazole
SMILESCCCCN1/C(=C/C=C/c2n(CCCC)c3cc(Cl)c(Cl)cc3[n+]2C)N(C)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C27H31Cl4N4/c1-5-7-12-34-24-16-20(30)18(28)14-22(24)32(3)26(34)10-9-11-27-33(4)23-15-19(29)21(31)17-25(23)35(27)13-8-6-2/h9-11,14-17H,5-8,12-13H2,1-4H3/q+1
InChIKeyKKNWGHWOVJLOFM-UHFFFAOYSA-N
XLogP8.49
TPSA15.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.39
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-5,6-dichloro-3-methylbenzimidazole?
The IUPAC name of (2E)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-5,6-dichloro-3-methylbenzimidazole (CID 25066244) is (2E)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-5,6-dichloro-3-methylbenzimidazole.
What is the SMILES notation for (2E)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-5,6-dichloro-3-methylbenzimidazole?
The canonical SMILES for (2E)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-5,6-dichloro-3-methylbenzimidazole is CCCCN1/C(=C/C=C/c2n(CCCC)c3cc(Cl)c(Cl)cc3[n+]2C)N(C)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of (2E)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-5,6-dichloro-3-methylbenzimidazole?
The InChIKey is KKNWGHWOVJLOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl4N4/c1-5-7-12-34-24-16-20(30)18(28)14-22(24)32(3)26(34)10-9-11-27-33(4)23-15-19(29)21(31)17-25(23)35(27)13-8-6-2/h9-11,14-17H,5-8,12-13H2,1-4H3/q+1.
What are the key properties of (2E)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-5,6-dichloro-3-methylbenzimidazole?
(2E)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-5,6-dichloro-3-methylbenzimidazole has a molecular weight of 553.39 g/mol, XLogP of 8.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-5,6-dichloro-3-methylbenzimidazole is sourced from PubChem (CID 25066244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).