6-chloro-3-propyl-1H-benzimidazol-3-ium;5,6-dichloro-3-ethyl-1H-benzimidazol-3-ium

C19H21Cl3N4+2 — CID 67859804

IUPAC6-chloro-3-propyl-1H-benzimidazol-3-ium;5,6-dichloro-3-ethyl-1H-benzimidazol-3-ium
SMILESCCC[n+]1c[nH]c2cc(Cl)ccc21.CC[n+]1c[nH]c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C10H11ClN2.C9H8Cl2N2/c1-2-5-13-7-12-9-6-8(11)3-4-10(9)13;1-2-13-5-12-8-3-6(10)7(11)4-9(8)13/h3-4,6-7H,2,5H2,1H3;3-5H,2H2,1H3/p+2
InChIKeyQZIAIIPZLDAPBB-UHFFFAOYSA-P
MW411.76 g/mol
LogP5.30
Rot. Bonds3

About 6-chloro-3-propyl-1H-benzimidazol-3-ium;5,6-dichloro-3-ethyl-1H-benzimidazol-3-ium

6-chloro-3-propyl-1H-benzimidazol-3-ium;5,6-dichloro-3-ethyl-1H-benzimidazol-3-ium (PubChem CID 67859804) has the molecular formula C19H21Cl3N4+2 and a molecular weight of 411.76 g/mol. Its IUPAC name is 6-chloro-3-propyl-1H-benzimidazol-3-ium;5,6-dichloro-3-ethyl-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name6-chloro-3-propyl-1H-benzimidazol-3-ium;5,6-dichloro-3-ethyl-1H-benzimidazol-3-ium
PubChem CID67859804
Molecular FormulaC19H21Cl3N4+2
Molecular Weight411.76 g/mol
Exact Mass410.08
IUPAC Name6-chloro-3-propyl-1H-benzimidazol-3-ium;5,6-dichloro-3-ethyl-1H-benzimidazol-3-ium
SMILESCCC[n+]1c[nH]c2cc(Cl)ccc21.CC[n+]1c[nH]c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C10H11ClN2.C9H8Cl2N2/c1-2-5-13-7-12-9-6-8(11)3-4-10(9)13;1-2-13-5-12-8-3-6(10)7(11)4-9(8)13/h3-4,6-7H,2,5H2,1H3;3-5H,2H2,1H3/p+2
InChIKeyQZIAIIPZLDAPBB-UHFFFAOYSA-P
XLogP5.30
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.76
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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 6-chloro-3-propyl-1H-benzimidazol-3-ium;5,6-dichloro-3-ethyl-1H-benzimidazol-3-ium?
The IUPAC name of 6-chloro-3-propyl-1H-benzimidazol-3-ium;5,6-dichloro-3-ethyl-1H-benzimidazol-3-ium (CID 67859804) is 6-chloro-3-propyl-1H-benzimidazol-3-ium;5,6-dichloro-3-ethyl-1H-benzimidazol-3-ium.
What is the SMILES notation for 6-chloro-3-propyl-1H-benzimidazol-3-ium;5,6-dichloro-3-ethyl-1H-benzimidazol-3-ium?
The canonical SMILES for 6-chloro-3-propyl-1H-benzimidazol-3-ium;5,6-dichloro-3-ethyl-1H-benzimidazol-3-ium is CCC[n+]1c[nH]c2cc(Cl)ccc21.CC[n+]1c[nH]c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 6-chloro-3-propyl-1H-benzimidazol-3-ium;5,6-dichloro-3-ethyl-1H-benzimidazol-3-ium?
The InChIKey is QZIAIIPZLDAPBB-UHFFFAOYSA-P. The full InChI is InChI=1S/C10H11ClN2.C9H8Cl2N2/c1-2-5-13-7-12-9-6-8(11)3-4-10(9)13;1-2-13-5-12-8-3-6(10)7(11)4-9(8)13/h3-4,6-7H,2,5H2,1H3;3-5H,2H2,1H3/p+2.
What are the key properties of 6-chloro-3-propyl-1H-benzimidazol-3-ium;5,6-dichloro-3-ethyl-1H-benzimidazol-3-ium?
6-chloro-3-propyl-1H-benzimidazol-3-ium;5,6-dichloro-3-ethyl-1H-benzimidazol-3-ium has a molecular weight of 411.76 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-propyl-1H-benzimidazol-3-ium;5,6-dichloro-3-ethyl-1H-benzimidazol-3-ium is sourced from PubChem (CID 67859804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).