2-[3-methyl-5-(5-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium-3-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C35H32N5O+ — CID 137465796

About 2-[3-methyl-5-(5-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium-3-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-methyl-5-(5-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium-3-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 137465796) has the molecular formula C35H32N5O+ and a molecular weight of 538.68 g/mol. Its IUPAC name is 2-[3-methyl-5-(5-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium-3-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-methyl-5-(5-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium-3-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• PubChem CID: 137465796
• Molecular Formula: C35H32N5O+
• Molecular Weight: 538.68 g/mol
• Exact Mass: 538.26
• IUPAC Name: 2-[3-methyl-5-(5-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium-3-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• SMILES: Cc1cc(Oc2ccc3c4ccccc4n(-c4cc(C)ccn4)c3c2)cc(-n2c[n+](C(C)C)c3ccc(C)nc32)c1
• InChI: InChI=1S/C35H32N5O/c1-22(2)38-21-39(35-32(38)13-10-25(5)37-35)26-16-24(4)17-28(19-26)41-27-11-12-30-29-8-6-7-9-31(29)40(33(30)20-27)34-18-23(3)14-15-36-34/h6-22H,1-5H3/q+1
• InChIKey: GSRCBTKWFLDXRJ-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-(5-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium-3-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-methyl-5-(5-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium-3-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 137465796) is 2-[3-methyl-5-(5-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium-3-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-methyl-5-(5-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium-3-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-methyl-5-(5-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium-3-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is Cc1cc(Oc2ccc3c4ccccc4n(-c4cc(C)ccn4)c3c2)cc(-n2c[n+](C(C)C)c3ccc(C)nc32)c1.

What is the InChIKey of 2-[3-methyl-5-(5-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium-3-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The InChIKey is GSRCBTKWFLDXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N5O/c1-22(2)38-21-39(35-32(38)13-10-25(5)37-35)26-16-24(4)17-28(19-26)41-27-11-12-30-29-8-6-7-9-31(29)40(33(30)20-27)34-18-23(3)14-15-36-34/h6-22H,1-5H3/q+1.

What are the key properties of 2-[3-methyl-5-(5-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium-3-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

2-[3-methyl-5-(5-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium-3-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 538.68 g/mol, XLogP of 8.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methyl-5-(5-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-1-ium-3-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 137465796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).