1-(2,6-dimethylphenyl)-2,3-dimethylimidazo[4,5-b]indolizin-1-ium;3-(2,6-dimethylphenyl)-1,2-dimethylimidazo[4,5-b]indolizin-1-ium

C38H40N6+2 — CID 162163309

IUPAC1-(2,6-dimethylphenyl)-2,3-dimethylimidazo[4,5-b]indolizin-1-ium;3-(2,6-dimethylphenyl)-1,2-dimethylimidazo[4,5-b]indolizin-1-ium
SMILESCc1cccc(C)c1-[n+]1c(C)n(C)c2cc3ccccn3c21.Cc1cccc(C)c1-n1c(C)[n+](C)c2c1cc1ccccn12
InChIInChI=1S/2C19H20N3/c1-13-8-7-9-14(2)18(13)22-15(3)20(4)19-17(22)12-16-10-5-6-11-21(16)19;1-13-8-7-9-14(2)18(13)22-15(3)20(4)17-12-16-10-5-6-11-21(16)19(17)22/h2*5-12H,1-4H3/q2*+1
InChIKeyHSNQTTGDKFNECE-UHFFFAOYSA-N
MW580.78 g/mol
LogP7.27
Rot. Bonds2

About 1-(2,6-dimethylphenyl)-2,3-dimethylimidazo[4,5-b]indolizin-1-ium;3-(2,6-dimethylphenyl)-1,2-dimethylimidazo[4,5-b]indolizin-1-ium

1-(2,6-dimethylphenyl)-2,3-dimethylimidazo[4,5-b]indolizin-1-ium;3-(2,6-dimethylphenyl)-1,2-dimethylimidazo[4,5-b]indolizin-1-ium (PubChem CID 162163309) has the molecular formula C38H40N6+2 and a molecular weight of 580.78 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-2,3-dimethylimidazo[4,5-b]indolizin-1-ium;3-(2,6-dimethylphenyl)-1,2-dimethylimidazo[4,5-b]indolizin-1-ium.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-2,3-dimethylimidazo[4,5-b]indolizin-1-ium;3-(2,6-dimethylphenyl)-1,2-dimethylimidazo[4,5-b]indolizin-1-ium
PubChem CID162163309
Molecular FormulaC38H40N6+2
Molecular Weight580.78 g/mol
Exact Mass580.33
IUPAC Name1-(2,6-dimethylphenyl)-2,3-dimethylimidazo[4,5-b]indolizin-1-ium;3-(2,6-dimethylphenyl)-1,2-dimethylimidazo[4,5-b]indolizin-1-ium
SMILESCc1cccc(C)c1-[n+]1c(C)n(C)c2cc3ccccn3c21.Cc1cccc(C)c1-n1c(C)[n+](C)c2c1cc1ccccn12
InChIInChI=1S/2C19H20N3/c1-13-8-7-9-14(2)18(13)22-15(3)20(4)19-17(22)12-16-10-5-6-11-21(16)19;1-13-8-7-9-14(2)18(13)22-15(3)20(4)17-12-16-10-5-6-11-21(16)19(17)22/h2*5-12H,1-4H3/q2*+1
InChIKeyHSNQTTGDKFNECE-UHFFFAOYSA-N
XLogP7.27
TPSA26.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.78
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(2,6-dimethylphenyl)-2,3-dimethylimidazo[4,5-b]indolizin-1-ium;3-(2,6-dimethylphenyl)-1,2-dimethylimidazo[4,5-b]indolizin-1-ium?
The IUPAC name of 1-(2,6-dimethylphenyl)-2,3-dimethylimidazo[4,5-b]indolizin-1-ium;3-(2,6-dimethylphenyl)-1,2-dimethylimidazo[4,5-b]indolizin-1-ium (CID 162163309) is 1-(2,6-dimethylphenyl)-2,3-dimethylimidazo[4,5-b]indolizin-1-ium;3-(2,6-dimethylphenyl)-1,2-dimethylimidazo[4,5-b]indolizin-1-ium.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-2,3-dimethylimidazo[4,5-b]indolizin-1-ium;3-(2,6-dimethylphenyl)-1,2-dimethylimidazo[4,5-b]indolizin-1-ium?
The canonical SMILES for 1-(2,6-dimethylphenyl)-2,3-dimethylimidazo[4,5-b]indolizin-1-ium;3-(2,6-dimethylphenyl)-1,2-dimethylimidazo[4,5-b]indolizin-1-ium is Cc1cccc(C)c1-[n+]1c(C)n(C)c2cc3ccccn3c21.Cc1cccc(C)c1-n1c(C)[n+](C)c2c1cc1ccccn12.
What is the InChIKey of 1-(2,6-dimethylphenyl)-2,3-dimethylimidazo[4,5-b]indolizin-1-ium;3-(2,6-dimethylphenyl)-1,2-dimethylimidazo[4,5-b]indolizin-1-ium?
The InChIKey is HSNQTTGDKFNECE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H20N3/c1-13-8-7-9-14(2)18(13)22-15(3)20(4)19-17(22)12-16-10-5-6-11-21(16)19;1-13-8-7-9-14(2)18(13)22-15(3)20(4)17-12-16-10-5-6-11-21(16)19(17)22/h2*5-12H,1-4H3/q2*+1.
What are the key properties of 1-(2,6-dimethylphenyl)-2,3-dimethylimidazo[4,5-b]indolizin-1-ium;3-(2,6-dimethylphenyl)-1,2-dimethylimidazo[4,5-b]indolizin-1-ium?
1-(2,6-dimethylphenyl)-2,3-dimethylimidazo[4,5-b]indolizin-1-ium;3-(2,6-dimethylphenyl)-1,2-dimethylimidazo[4,5-b]indolizin-1-ium has a molecular weight of 580.78 g/mol, XLogP of 7.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-2,3-dimethylimidazo[4,5-b]indolizin-1-ium;3-(2,6-dimethylphenyl)-1,2-dimethylimidazo[4,5-b]indolizin-1-ium is sourced from PubChem (CID 162163309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).