3-[3-(2,3-dimethylphenyl)-2-pyridinyl]-1-methyl-4-propan-2-ylbenzimidazol-3-ium

C24H26N3+ — CID 123485830

IUPAC3-[3-(2,3-dimethylphenyl)-2-pyridinyl]-1-methyl-4-propan-2-ylbenzimidazol-3-ium
SMILESCc1cccc(-c2cccnc2-[n+]2cn(C)c3cccc(C(C)C)c32)c1C
InChIInChI=1S/C24H26N3/c1-16(2)19-10-7-13-22-23(19)27(15-26(22)5)24-21(12-8-14-25-24)20-11-6-9-17(3)18(20)4/h6-16H,1-5H3/q+1
InChIKeyDYQWUNMIAMSMFP-UHFFFAOYSA-N
MW356.49 g/mol
LogP5.26
Rot. Bonds3

About 3-[3-(2,3-dimethylphenyl)-2-pyridinyl]-1-methyl-4-propan-2-ylbenzimidazol-3-ium

3-[3-(2,3-dimethylphenyl)-2-pyridinyl]-1-methyl-4-propan-2-ylbenzimidazol-3-ium (PubChem CID 123485830) has the molecular formula C24H26N3+ and a molecular weight of 356.49 g/mol. Its IUPAC name is 3-[3-(2,3-dimethylphenyl)-2-pyridinyl]-1-methyl-4-propan-2-ylbenzimidazol-3-ium.

Molecular Properties

Compound Name3-[3-(2,3-dimethylphenyl)-2-pyridinyl]-1-methyl-4-propan-2-ylbenzimidazol-3-ium
PubChem CID123485830
Molecular FormulaC24H26N3+
Molecular Weight356.49 g/mol
Exact Mass356.21
IUPAC Name3-[3-(2,3-dimethylphenyl)-2-pyridinyl]-1-methyl-4-propan-2-ylbenzimidazol-3-ium
SMILESCc1cccc(-c2cccnc2-[n+]2cn(C)c3cccc(C(C)C)c32)c1C
InChIInChI=1S/C24H26N3/c1-16(2)19-10-7-13-22-23(19)27(15-26(22)5)24-21(12-8-14-25-24)20-11-6-9-17(3)18(20)4/h6-16H,1-5H3/q+1
InChIKeyDYQWUNMIAMSMFP-UHFFFAOYSA-N
XLogP5.26
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.26
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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Related Compounds

1,2-dimethyl-3-propan-2-ylbenzene;N-methylmethanamine
CID 143062777
2-iodo-3-propan-2-ylpyridine
CID 23436890
ethane;2-methyl-3-propan-2-ylpyridine
CID 142858508
2-ethoxy-3-propan-2-ylpyridine
CID 58551728
3-(2-methylphenyl)-2-propan-2-ylpyridine
CID 90162287
ethane;1-methyl-3-propan-2-ylpyrrolo[3,2-b]pyridine
CID 177241545
ethane;2-methyl-3-propan-2-ylpyridine;vanadium
CID 143650392
2-(2-butan-2-ylphenyl)-3-methylpyridine
CID 130282558
3-methyl-2-[(2-propan-2-ylphenoxy)methyl]pyridine
CID 112651495
2-iodo-1-(2-methylphenyl)-3-propan-2-ylbenzene
CID 139908776
3-methyl-2-[(2S)-2-(2-methylphenyl)propyl]pyridine
CID 165410451
3-[2-(1-methylimidazol-2-yl)-3-propan-2-ylphenyl]pyridine
CID 143415543

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dimethylphenyl)-2-pyridinyl]-1-methyl-4-propan-2-ylbenzimidazol-3-ium?
The IUPAC name of 3-[3-(2,3-dimethylphenyl)-2-pyridinyl]-1-methyl-4-propan-2-ylbenzimidazol-3-ium (CID 123485830) is 3-[3-(2,3-dimethylphenyl)-2-pyridinyl]-1-methyl-4-propan-2-ylbenzimidazol-3-ium.
What is the SMILES notation for 3-[3-(2,3-dimethylphenyl)-2-pyridinyl]-1-methyl-4-propan-2-ylbenzimidazol-3-ium?
The canonical SMILES for 3-[3-(2,3-dimethylphenyl)-2-pyridinyl]-1-methyl-4-propan-2-ylbenzimidazol-3-ium is Cc1cccc(-c2cccnc2-[n+]2cn(C)c3cccc(C(C)C)c32)c1C.
What is the InChIKey of 3-[3-(2,3-dimethylphenyl)-2-pyridinyl]-1-methyl-4-propan-2-ylbenzimidazol-3-ium?
The InChIKey is DYQWUNMIAMSMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N3/c1-16(2)19-10-7-13-22-23(19)27(15-26(22)5)24-21(12-8-14-25-24)20-11-6-9-17(3)18(20)4/h6-16H,1-5H3/q+1.
What are the key properties of 3-[3-(2,3-dimethylphenyl)-2-pyridinyl]-1-methyl-4-propan-2-ylbenzimidazol-3-ium?
3-[3-(2,3-dimethylphenyl)-2-pyridinyl]-1-methyl-4-propan-2-ylbenzimidazol-3-ium has a molecular weight of 356.49 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dimethylphenyl)-2-pyridinyl]-1-methyl-4-propan-2-ylbenzimidazol-3-ium is sourced from PubChem (CID 123485830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).