5-[2-[3-[1-[6-[(6-amino-6-oxohexyl)amino]-6-oxohexyl]-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]pentyl-triethylazanium dibromide

C44H65Br2Cl4N7O2 — CID 87910414

IUPAC5-[2-[3-[1-[6-[(6-amino-6-oxohexyl)amino]-6-oxohexyl]-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]pentyl-triethylazanium dibromide
SMILESCCN1C(=CC=Cc2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CCCCCC(=O)NCCCCCC(N)=O)N(CCCCC[N+](CC)(CC)CC)c2cc(Cl)c(Cl)cc21.[Br-].[Br-]
InChIInChI=1S/C44H63Cl4N7O2.2BrH/c1-6-51-37-29-33(45)35(47)31-39(37)53(26-17-12-15-22-42(57)50-25-16-11-14-21-41(49)56)43(51)23-20-24-44-52(7-2)38-30-34(46)36(48)32-40(38)54(44)27-18-13-19-28-55(8-3,9-4)10-5;;/h20,23-24,29-32H,6-19,21-22,25-28H2,1-5H3,(H-2,49,50,56,57);2*1H
InChIKeyKGKBBJOPVYCDLM-UHFFFAOYSA-N
MW1025.67 g/mol
LogP4.54
Rot. Bonds25

About 5-[2-[3-[1-[6-[(6-amino-6-oxohexyl)amino]-6-oxohexyl]-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]pentyl-triethylazanium dibromide

5-[2-[3-[1-[6-[(6-amino-6-oxohexyl)amino]-6-oxohexyl]-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]pentyl-triethylazanium dibromide (PubChem CID 87910414) has the molecular formula C44H65Br2Cl4N7O2 and a molecular weight of 1025.67 g/mol. Its IUPAC name is 5-[2-[3-[1-[6-[(6-amino-6-oxohexyl)amino]-6-oxohexyl]-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]pentyl-triethylazanium dibromide.

Molecular Properties

Compound Name5-[2-[3-[1-[6-[(6-amino-6-oxohexyl)amino]-6-oxohexyl]-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]pentyl-triethylazanium dibromide
PubChem CID87910414
Molecular FormulaC44H65Br2Cl4N7O2
Molecular Weight1025.67 g/mol
Exact Mass1021.23
IUPAC Name5-[2-[3-[1-[6-[(6-amino-6-oxohexyl)amino]-6-oxohexyl]-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]pentyl-triethylazanium dibromide
SMILESCCN1C(=CC=Cc2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CCCCCC(=O)NCCCCCC(N)=O)N(CCCCC[N+](CC)(CC)CC)c2cc(Cl)c(Cl)cc21.[Br-].[Br-]
InChIInChI=1S/C44H63Cl4N7O2.2BrH/c1-6-51-37-29-33(45)35(47)31-39(37)53(26-17-12-15-22-42(57)50-25-16-11-14-21-41(49)56)43(51)23-20-24-44-52(7-2)38-30-34(46)36(48)32-40(38)54(44)27-18-13-19-28-55(8-3,9-4)10-5;;/h20,23-24,29-32H,6-19,21-22,25-28H2,1-5H3,(H-2,49,50,56,57);2*1H
InChIKeyKGKBBJOPVYCDLM-UHFFFAOYSA-N
XLogP4.54
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001025.67
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 5-[2-[3-[1-[6-[(6-amino-6-oxohexyl)amino]-6-oxohexyl]-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]pentyl-triethylazanium dibromide with MolForge

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Related Compounds

4-[(2Z)-5,6-dichloro-2-[(2E,4E)-5-(5,6-dichloro-1-ethyl-3-hexylbenzimidazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonic acid
CID 140867885
3-[(2Z)-2-[(E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propyl acetate iodide
CID 56841120
2-amino-2-[6-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-1-ium-1-yl]hexanoylamino]heptanoic acid
CID 101141015
(2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-octyl-3-pentylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1-octyl-3-pentylbenzimidazole iodide
CID 146050782
5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole
CID 5353694
5-[2-[3-[1-(4-carboxybutyl)-5-chloro-6-methyl-3-octylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-octylbenzimidazol-1-yl]pentanoic acid
CID 76772141
3-[(2E)-5-chloro-2-[(E)-3-[6-chloro-1-ethyl-5-(ethylcarbamoyl)-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-methylbenzimidazol-1-yl]propane-1-sulfonic acid
CID 59919391
3-[5-chloro-2-[3-(5-chloro-6-ethoxycarbonyl-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate
CID 4246950
3-[5,6-dibromo-2-[3-[6-chloro-5-ethoxycarbonyl-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1-sulfonic acid
CID 3681841
3-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(3-sulfopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]propane-1-sulfonate
CID 3035341
diethyl 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1,3-diethylbenzimidazol-3-ium-5,6-dicarboxylate
CID 45105871
2-[2-[(E,3E)-3-[1-(carboxymethyl)-5,6-dichloro-3-octylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-octylbenzimidazol-1-ium-1-yl]acetate
CID 10897965

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[1-[6-[(6-amino-6-oxohexyl)amino]-6-oxohexyl]-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]pentyl-triethylazanium dibromide?
The IUPAC name of 5-[2-[3-[1-[6-[(6-amino-6-oxohexyl)amino]-6-oxohexyl]-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]pentyl-triethylazanium dibromide (CID 87910414) is 5-[2-[3-[1-[6-[(6-amino-6-oxohexyl)amino]-6-oxohexyl]-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]pentyl-triethylazanium dibromide.
What is the SMILES notation for 5-[2-[3-[1-[6-[(6-amino-6-oxohexyl)amino]-6-oxohexyl]-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]pentyl-triethylazanium dibromide?
The canonical SMILES for 5-[2-[3-[1-[6-[(6-amino-6-oxohexyl)amino]-6-oxohexyl]-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]pentyl-triethylazanium dibromide is CCN1C(=CC=Cc2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CCCCCC(=O)NCCCCCC(N)=O)N(CCCCC[N+](CC)(CC)CC)c2cc(Cl)c(Cl)cc21.[Br-].[Br-].
What is the InChIKey of 5-[2-[3-[1-[6-[(6-amino-6-oxohexyl)amino]-6-oxohexyl]-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]pentyl-triethylazanium dibromide?
The InChIKey is KGKBBJOPVYCDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H63Cl4N7O2.2BrH/c1-6-51-37-29-33(45)35(47)31-39(37)53(26-17-12-15-22-42(57)50-25-16-11-14-21-41(49)56)43(51)23-20-24-44-52(7-2)38-30-34(46)36(48)32-40(38)54(44)27-18-13-19-28-55(8-3,9-4)10-5;;/h20,23-24,29-32H,6-19,21-22,25-28H2,1-5H3,(H-2,49,50,56,57);2*1H.
What are the key properties of 5-[2-[3-[1-[6-[(6-amino-6-oxohexyl)amino]-6-oxohexyl]-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]pentyl-triethylazanium dibromide?
5-[2-[3-[1-[6-[(6-amino-6-oxohexyl)amino]-6-oxohexyl]-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]pentyl-triethylazanium dibromide has a molecular weight of 1025.67 g/mol, XLogP of 4.54, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[1-[6-[(6-amino-6-oxohexyl)amino]-6-oxohexyl]-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]pentyl-triethylazanium dibromide is sourced from PubChem (CID 87910414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).