3-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-(2,3,5-trimethylphenyl)imidazo[4,5-c]pyridin-5-ium

C28H34N3+ — CID 123802828

IUPAC3-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-(2,3,5-trimethylphenyl)imidazo[4,5-c]pyridin-5-ium
SMILESCc1cc(C)c(C)c(-c2cc3ncn(-c4c(C(C)C)cccc4C(C)C)c3c[n+]2C)c1
InChIInChI=1S/C28H34N3/c1-17(2)22-10-9-11-23(18(3)4)28(22)31-16-29-25-14-26(30(8)15-27(25)31)24-13-19(5)12-20(6)21(24)7/h9-18H,1-8H3/q+1
InChIKeyCTIWDYMPHCSMFS-UHFFFAOYSA-N
MW412.60 g/mol
LogP6.69
Rot. Bonds4

About 3-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-(2,3,5-trimethylphenyl)imidazo[4,5-c]pyridin-5-ium

3-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-(2,3,5-trimethylphenyl)imidazo[4,5-c]pyridin-5-ium (PubChem CID 123802828) has the molecular formula C28H34N3+ and a molecular weight of 412.60 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-(2,3,5-trimethylphenyl)imidazo[4,5-c]pyridin-5-ium.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-(2,3,5-trimethylphenyl)imidazo[4,5-c]pyridin-5-ium
PubChem CID123802828
Molecular FormulaC28H34N3+
Molecular Weight412.60 g/mol
Exact Mass412.27
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-(2,3,5-trimethylphenyl)imidazo[4,5-c]pyridin-5-ium
SMILESCc1cc(C)c(C)c(-c2cc3ncn(-c4c(C(C)C)cccc4C(C)C)c3c[n+]2C)c1
InChIInChI=1S/C28H34N3/c1-17(2)22-10-9-11-23(18(3)4)28(22)31-16-29-25-14-26(30(8)15-27(25)31)24-13-19(5)12-20(6)21(24)7/h9-18H,1-8H3/q+1
InChIKeyCTIWDYMPHCSMFS-UHFFFAOYSA-N
XLogP6.69
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 56.69
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

5-methyl-2-propan-2-yl-6-(2,3,5-trimethylphenyl)-[1,3]thiazolo[5,4-c]pyridin-5-ium
CID 123988664
11-methyl-12-(2,3,5-trimethylphenyl)-3-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 158489946
1-[2,6-di(propan-2-yl)phenyl]-2,4-dimethyl-5-(2-methylphenyl)imidazo[4,5-b]pyridin-4-ium
CID 123135867
4-methyl-2-propan-2-yl-5-(2,3,5-trimethylphenyl)-[1,3]oxazolo[5,4-b]pyridin-4-ium
CID 123931201
1-methyl-3-propan-2-yl-2-(2,3,5-trimethylphenyl)imidazo[4,5-b]pyridin-3-ium
CID 166501141
4-methyl-2-propan-2-yl-5-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-b]pyridin-4-ium
CID 123162268
3-methyl-7-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-5-propan-2-yl-2-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-7-propan-2-yl-2-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-2-(2,3,5-trimethylphenyl)quinazolin-3-ium
CID 159415389
1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 44605586
2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 123915658
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 58240311
[2-(2,4-dimethylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium-4-yl]-trimethylsilane
CID 160741756
1-[3,5-bis(5,6-dimethylbenzimidazol-1-yl)-2,4,6-trimethylphenyl]-5,6-dimethylbenzimidazole
CID 122202423

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-(2,3,5-trimethylphenyl)imidazo[4,5-c]pyridin-5-ium?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-(2,3,5-trimethylphenyl)imidazo[4,5-c]pyridin-5-ium (CID 123802828) is 3-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-(2,3,5-trimethylphenyl)imidazo[4,5-c]pyridin-5-ium.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-(2,3,5-trimethylphenyl)imidazo[4,5-c]pyridin-5-ium?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-(2,3,5-trimethylphenyl)imidazo[4,5-c]pyridin-5-ium is Cc1cc(C)c(C)c(-c2cc3ncn(-c4c(C(C)C)cccc4C(C)C)c3c[n+]2C)c1.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-(2,3,5-trimethylphenyl)imidazo[4,5-c]pyridin-5-ium?
The InChIKey is CTIWDYMPHCSMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N3/c1-17(2)22-10-9-11-23(18(3)4)28(22)31-16-29-25-14-26(30(8)15-27(25)31)24-13-19(5)12-20(6)21(24)7/h9-18H,1-8H3/q+1.
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-(2,3,5-trimethylphenyl)imidazo[4,5-c]pyridin-5-ium?
3-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-(2,3,5-trimethylphenyl)imidazo[4,5-c]pyridin-5-ium has a molecular weight of 412.60 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-(2,3,5-trimethylphenyl)imidazo[4,5-c]pyridin-5-ium is sourced from PubChem (CID 123802828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).