3-ethyl-1-[4-(3-ethyl-5-methylbenzimidazol-1-ium-1-yl)butyl]-5-methylbenzimidazol-1-ium

C24H32N4+2 — CID 11222632

IUPAC3-ethyl-1-[4-(3-ethyl-5-methylbenzimidazol-1-ium-1-yl)butyl]-5-methylbenzimidazol-1-ium
SMILESCCn1c[n+](CCCC[n+]2cn(CC)c3cc(C)ccc32)c2ccc(C)cc21
InChIInChI=1S/C24H32N4/c1-5-25-17-27(21-11-9-19(3)15-23(21)25)13-7-8-14-28-18-26(6-2)24-16-20(4)10-12-22(24)28/h9-12,15-18H,5-8,13-14H2,1-4H3/q+2
InChIKeyDTXYJJAHASESPK-UHFFFAOYSA-N
MW376.55 g/mol
LogP4.31
Rot. Bonds7

About 3-ethyl-1-[4-(3-ethyl-5-methylbenzimidazol-1-ium-1-yl)butyl]-5-methylbenzimidazol-1-ium

3-ethyl-1-[4-(3-ethyl-5-methylbenzimidazol-1-ium-1-yl)butyl]-5-methylbenzimidazol-1-ium (PubChem CID 11222632) has the molecular formula C24H32N4+2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 3-ethyl-1-[4-(3-ethyl-5-methylbenzimidazol-1-ium-1-yl)butyl]-5-methylbenzimidazol-1-ium.

Molecular Properties

Compound Name3-ethyl-1-[4-(3-ethyl-5-methylbenzimidazol-1-ium-1-yl)butyl]-5-methylbenzimidazol-1-ium
PubChem CID11222632
Molecular FormulaC24H32N4+2
Molecular Weight376.55 g/mol
Exact Mass376.26
IUPAC Name3-ethyl-1-[4-(3-ethyl-5-methylbenzimidazol-1-ium-1-yl)butyl]-5-methylbenzimidazol-1-ium
SMILESCCn1c[n+](CCCC[n+]2cn(CC)c3cc(C)ccc32)c2ccc(C)cc21
InChIInChI=1S/C24H32N4/c1-5-25-17-27(21-11-9-19(3)15-23(21)25)13-7-8-14-28-18-26(6-2)24-16-20(4)10-12-22(24)28/h9-12,15-18H,5-8,13-14H2,1-4H3/q+2
InChIKeyDTXYJJAHASESPK-UHFFFAOYSA-N
XLogP4.31
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-(2-ethoxyethyl)-5-methyl-3-prop-2-enylbenzimidazol-1-ium
CID 101115885
6-(3-ethylbenzimidazol-1-ium-1-yl)hexan-1-ol bromide
CID 89439356
3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide
CID 89440320
3-(3-ethylbenzimidazol-1-ium-1-yl)propyl-trimethylsilane
CID 10450042
5,6-dimethyl-1,3-di(nonyl)benzimidazol-3-ium
CID 3888461
3-(1,3-diethylbenzimidazol-1-ium-5-yl)oxypropan-1-amine;chloride;hydrochloride
CID 142755310
1-(2-methoxyethyl)-5-methyl-3-propan-2-ylbenzimidazol-1-ium iodide
CID 10606646
1,3-di(undecyl)benzimidazol-3-ium
CID 139045147
5-chloro-3-[(6-chloro-3-ethylbenzimidazol-3-ium-1-yl)methyl]-1-ethylbenzimidazol-1-ium
CID 1102443
1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide
CID 139239235
1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate
CID 139045132
1,3,5-trimethylbenzimidazol-1-ium
CID 125479666

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[4-(3-ethyl-5-methylbenzimidazol-1-ium-1-yl)butyl]-5-methylbenzimidazol-1-ium?
The IUPAC name of 3-ethyl-1-[4-(3-ethyl-5-methylbenzimidazol-1-ium-1-yl)butyl]-5-methylbenzimidazol-1-ium (CID 11222632) is 3-ethyl-1-[4-(3-ethyl-5-methylbenzimidazol-1-ium-1-yl)butyl]-5-methylbenzimidazol-1-ium.
What is the SMILES notation for 3-ethyl-1-[4-(3-ethyl-5-methylbenzimidazol-1-ium-1-yl)butyl]-5-methylbenzimidazol-1-ium?
The canonical SMILES for 3-ethyl-1-[4-(3-ethyl-5-methylbenzimidazol-1-ium-1-yl)butyl]-5-methylbenzimidazol-1-ium is CCn1c[n+](CCCC[n+]2cn(CC)c3cc(C)ccc32)c2ccc(C)cc21.
What is the InChIKey of 3-ethyl-1-[4-(3-ethyl-5-methylbenzimidazol-1-ium-1-yl)butyl]-5-methylbenzimidazol-1-ium?
The InChIKey is DTXYJJAHASESPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4/c1-5-25-17-27(21-11-9-19(3)15-23(21)25)13-7-8-14-28-18-26(6-2)24-16-20(4)10-12-22(24)28/h9-12,15-18H,5-8,13-14H2,1-4H3/q+2.
What are the key properties of 3-ethyl-1-[4-(3-ethyl-5-methylbenzimidazol-1-ium-1-yl)butyl]-5-methylbenzimidazol-1-ium?
3-ethyl-1-[4-(3-ethyl-5-methylbenzimidazol-1-ium-1-yl)butyl]-5-methylbenzimidazol-1-ium has a molecular weight of 376.55 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[4-(3-ethyl-5-methylbenzimidazol-1-ium-1-yl)butyl]-5-methylbenzimidazol-1-ium is sourced from PubChem (CID 11222632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).