5,6-dichloro-1-ethyl-2-methyl-3-octylbenzimidazol-3-ium

C18H27Cl2N2+ — CID 21206570

IUPAC5,6-dichloro-1-ethyl-2-methyl-3-octylbenzimidazol-3-ium
SMILESCCCCCCCC[n+]1c(C)n(CC)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C18H27Cl2N2/c1-4-6-7-8-9-10-11-22-14(3)21(5-2)17-12-15(19)16(20)13-18(17)22/h12-13H,4-11H2,1-3H3/q+1
InChIKeyRNGAFAMXOJKHAJ-UHFFFAOYSA-N
MW342.33 g/mol
LogP5.92
Rot. Bonds8

About 5,6-dichloro-1-ethyl-2-methyl-3-octylbenzimidazol-3-ium

5,6-dichloro-1-ethyl-2-methyl-3-octylbenzimidazol-3-ium (PubChem CID 21206570) has the molecular formula C18H27Cl2N2+ and a molecular weight of 342.33 g/mol. Its IUPAC name is 5,6-dichloro-1-ethyl-2-methyl-3-octylbenzimidazol-3-ium.

Molecular Properties

Compound Name5,6-dichloro-1-ethyl-2-methyl-3-octylbenzimidazol-3-ium
PubChem CID21206570
Molecular FormulaC18H27Cl2N2+
Molecular Weight342.33 g/mol
Exact Mass341.15
IUPAC Name5,6-dichloro-1-ethyl-2-methyl-3-octylbenzimidazol-3-ium
SMILESCCCCCCCC[n+]1c(C)n(CC)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C18H27Cl2N2/c1-4-6-7-8-9-10-11-22-14(3)21(5-2)17-12-15(19)16(20)13-18(17)22/h12-13H,4-11H2,1-3H3/q+1
InChIKeyRNGAFAMXOJKHAJ-UHFFFAOYSA-N
XLogP5.92
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.33
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butane-1-sulfonic acid hydroxide
CID 88731629
6-(5,6-dichloro-2-methyl-3-octylbenzimidazol-1-ium-1-yl)hexanoic acid bromide
CID 11081737
N-[4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butylsulfonyl]acetamide
CID 3089090
N-[4-[5-chloro-3-ethyl-2-methyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]butyl]ethanesulfonamide bromide
CID 159905687
(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
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
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
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
7-[2-[(Z)-3-[1-(5-carboxypentyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]heptanoic acid
CID 25131025
5,6-dichloro-3-octyl-1H-benzimidazole-2-thione
CID 115569109
N,N,1,3-tetraethyl-2-methylbenzimidazol-1-ium-5-amine
CID 15333592
(1-ethyl-3-pentylbenzimidazol-3-ium-2-yl)methanol
CID 87324485

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-1-ethyl-2-methyl-3-octylbenzimidazol-3-ium?
The IUPAC name of 5,6-dichloro-1-ethyl-2-methyl-3-octylbenzimidazol-3-ium (CID 21206570) is 5,6-dichloro-1-ethyl-2-methyl-3-octylbenzimidazol-3-ium.
What is the SMILES notation for 5,6-dichloro-1-ethyl-2-methyl-3-octylbenzimidazol-3-ium?
The canonical SMILES for 5,6-dichloro-1-ethyl-2-methyl-3-octylbenzimidazol-3-ium is CCCCCCCC[n+]1c(C)n(CC)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 5,6-dichloro-1-ethyl-2-methyl-3-octylbenzimidazol-3-ium?
The InChIKey is RNGAFAMXOJKHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Cl2N2/c1-4-6-7-8-9-10-11-22-14(3)21(5-2)17-12-15(19)16(20)13-18(17)22/h12-13H,4-11H2,1-3H3/q+1.
What are the key properties of 5,6-dichloro-1-ethyl-2-methyl-3-octylbenzimidazol-3-ium?
5,6-dichloro-1-ethyl-2-methyl-3-octylbenzimidazol-3-ium has a molecular weight of 342.33 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-1-ethyl-2-methyl-3-octylbenzimidazol-3-ium is sourced from PubChem (CID 21206570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).