5-chloro-3-[(6-chloro-3-ethylbenzimidazol-3-ium-1-yl)methyl]-1-ethylbenzimidazol-1-ium

C19H20Cl2N4+2 — CID 1102443

IUPAC5-chloro-3-[(6-chloro-3-ethylbenzimidazol-3-ium-1-yl)methyl]-1-ethylbenzimidazol-1-ium
SMILESCC[n+]1cn(Cn2c[n+](CC)c3ccc(Cl)cc32)c2cc(Cl)ccc21
InChIInChI=1S/C19H20Cl2N4/c1-3-22-11-24(18-9-14(20)5-7-16(18)22)13-25-12-23(4-2)17-8-6-15(21)10-19(17)25/h5-12H,3-4,13H2,1-2H3/q+2
InChIKeyKGERYIORLWPQPH-UHFFFAOYSA-N
MW375.30 g/mol
LogP4.02
Rot. Bonds4

About 5-chloro-3-[(6-chloro-3-ethylbenzimidazol-3-ium-1-yl)methyl]-1-ethylbenzimidazol-1-ium

5-chloro-3-[(6-chloro-3-ethylbenzimidazol-3-ium-1-yl)methyl]-1-ethylbenzimidazol-1-ium (PubChem CID 1102443) has the molecular formula C19H20Cl2N4+2 and a molecular weight of 375.30 g/mol. Its IUPAC name is 5-chloro-3-[(6-chloro-3-ethylbenzimidazol-3-ium-1-yl)methyl]-1-ethylbenzimidazol-1-ium.

Molecular Properties

Compound Name5-chloro-3-[(6-chloro-3-ethylbenzimidazol-3-ium-1-yl)methyl]-1-ethylbenzimidazol-1-ium
PubChem CID1102443
Molecular FormulaC19H20Cl2N4+2
Molecular Weight375.30 g/mol
Exact Mass374.11
IUPAC Name5-chloro-3-[(6-chloro-3-ethylbenzimidazol-3-ium-1-yl)methyl]-1-ethylbenzimidazol-1-ium
SMILESCC[n+]1cn(Cn2c[n+](CC)c3ccc(Cl)cc32)c2cc(Cl)ccc21
InChIInChI=1S/C19H20Cl2N4/c1-3-22-11-24(18-9-14(20)5-7-16(18)22)13-25-12-23(4-2)17-8-6-15(21)10-19(17)25/h5-12H,3-4,13H2,1-2H3/q+2
InChIKeyKGERYIORLWPQPH-UHFFFAOYSA-N
XLogP4.02
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(6-chloro-3-ethylbenzimidazol-3-ium-1-yl)methyl]-1-ethylbenzimidazol-1-ium?
The IUPAC name of 5-chloro-3-[(6-chloro-3-ethylbenzimidazol-3-ium-1-yl)methyl]-1-ethylbenzimidazol-1-ium (CID 1102443) is 5-chloro-3-[(6-chloro-3-ethylbenzimidazol-3-ium-1-yl)methyl]-1-ethylbenzimidazol-1-ium.
What is the SMILES notation for 5-chloro-3-[(6-chloro-3-ethylbenzimidazol-3-ium-1-yl)methyl]-1-ethylbenzimidazol-1-ium?
The canonical SMILES for 5-chloro-3-[(6-chloro-3-ethylbenzimidazol-3-ium-1-yl)methyl]-1-ethylbenzimidazol-1-ium is CC[n+]1cn(Cn2c[n+](CC)c3ccc(Cl)cc32)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-3-[(6-chloro-3-ethylbenzimidazol-3-ium-1-yl)methyl]-1-ethylbenzimidazol-1-ium?
The InChIKey is KGERYIORLWPQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4/c1-3-22-11-24(18-9-14(20)5-7-16(18)22)13-25-12-23(4-2)17-8-6-15(21)10-19(17)25/h5-12H,3-4,13H2,1-2H3/q+2.
What are the key properties of 5-chloro-3-[(6-chloro-3-ethylbenzimidazol-3-ium-1-yl)methyl]-1-ethylbenzimidazol-1-ium?
5-chloro-3-[(6-chloro-3-ethylbenzimidazol-3-ium-1-yl)methyl]-1-ethylbenzimidazol-1-ium has a molecular weight of 375.30 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(6-chloro-3-ethylbenzimidazol-3-ium-1-yl)methyl]-1-ethylbenzimidazol-1-ium is sourced from PubChem (CID 1102443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).