3-methyl-2-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]-1H-indole

C23H20N3+ — CID 71560994

IUPAC3-methyl-2-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]-1H-indole
SMILESCc1c(-n2cc[n+](Cc3ccc4ccccc4c3)c2)[nH]c2ccccc12
InChIInChI=1S/C23H20N3/c1-17-21-8-4-5-9-22(21)24-23(17)26-13-12-25(16-26)15-18-10-11-19-6-2-3-7-20(19)14-18/h2-14,16,24H,15H2,1H3/q+1
InChIKeyLIYSOXRHXXOGDH-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.76
Rot. Bonds3

About 3-methyl-2-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]-1H-indole

3-methyl-2-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]-1H-indole (PubChem CID 71560994) has the molecular formula C23H20N3+ and a molecular weight of 338.43 g/mol. Its IUPAC name is 3-methyl-2-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]-1H-indole.

Molecular Properties

Compound Name3-methyl-2-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]-1H-indole
PubChem CID71560994
Molecular FormulaC23H20N3+
Molecular Weight338.43 g/mol
Exact Mass338.17
IUPAC Name3-methyl-2-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]-1H-indole
SMILESCc1c(-n2cc[n+](Cc3ccc4ccccc4c3)c2)[nH]c2ccccc12
InChIInChI=1S/C23H20N3/c1-17-21-8-4-5-9-22(21)24-23(17)26-13-12-25(16-26)15-18-10-11-19-6-2-3-7-20(19)14-18/h2-14,16,24H,15H2,1H3/q+1
InChIKeyLIYSOXRHXXOGDH-UHFFFAOYSA-N
XLogP4.76
TPSA24.60 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]indol-1-ide
CID 71561121
1-[[1,4-bis(3-methylbutoxy)naphthalen-2-yl]methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium
CID 169273841
8-bromo-2-(naphthalen-2-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide
CID 46233498
anthracene;naphthalene;phenanthrene
CID 158591187
10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 90238864
2-(11-naphthalen-2-ylundecyl)naphthalene
CID 86035863
4-(2-naphthalen-2-yl-1H-indol-3-yl)butan-2-one
CID 11278424
3-[2-(9H-carbazol-3-yl)ethyl]-9H-carbazole
CID 123609825
4,5-dichloro-1-(2-naphthalen-1-ylethyl)-3-(naphthalen-2-ylmethyl)imidazol-3-ium
CID 123994343
1-benzyl-3-(4-fluorophenyl)imidazol-1-ium chloride
CID 172863618
1-tert-butyl-3-[(4-methoxyphenyl)methyl]imidazol-3-ium
CID 101396789
2-benzyl-9H-pyrido[3,4-b]indol-2-ium
CID 46907599

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]-1H-indole?
The IUPAC name of 3-methyl-2-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]-1H-indole (CID 71560994) is 3-methyl-2-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]-1H-indole.
What is the SMILES notation for 3-methyl-2-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]-1H-indole?
The canonical SMILES for 3-methyl-2-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]-1H-indole is Cc1c(-n2cc[n+](Cc3ccc4ccccc4c3)c2)[nH]c2ccccc12.
What is the InChIKey of 3-methyl-2-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]-1H-indole?
The InChIKey is LIYSOXRHXXOGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N3/c1-17-21-8-4-5-9-22(21)24-23(17)26-13-12-25(16-26)15-18-10-11-19-6-2-3-7-20(19)14-18/h2-14,16,24H,15H2,1H3/q+1.
What are the key properties of 3-methyl-2-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]-1H-indole?
3-methyl-2-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]-1H-indole has a molecular weight of 338.43 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]-1H-indole is sourced from PubChem (CID 71560994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).