9-(4-tert-butyl-2-pyridinyl)-2-[8-(3-methylimidazol-3-ium-1-yl)-2,3-di(propan-2-yl)imidazo[1,2-a]pyridin-6-yl]oxycarbazole

C38H41N6O+ — CID 155633623

About 9-(4-tert-butyl-2-pyridinyl)-2-[8-(3-methylimidazol-3-ium-1-yl)-2,3-di(propan-2-yl)imidazo[1,2-a]pyridin-6-yl]oxycarbazole

9-(4-tert-butyl-2-pyridinyl)-2-[8-(3-methylimidazol-3-ium-1-yl)-2,3-di(propan-2-yl)imidazo[1,2-a]pyridin-6-yl]oxycarbazole (PubChem CID 155633623) has the molecular formula C38H41N6O+ and a molecular weight of 597.79 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[8-(3-methylimidazol-3-ium-1-yl)-2,3-di(propan-2-yl)imidazo[1,2-a]pyridin-6-yl]oxycarbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[8-(3-methylimidazol-3-ium-1-yl)-2,3-di(propan-2-yl)imidazo[1,2-a]pyridin-6-yl]oxycarbazole
• PubChem CID: 155633623
• Molecular Formula: C38H41N6O+
• Molecular Weight: 597.79 g/mol
• Exact Mass: 597.33
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[8-(3-methylimidazol-3-ium-1-yl)-2,3-di(propan-2-yl)imidazo[1,2-a]pyridin-6-yl]oxycarbazole
• SMILES: CC(C)c1nc2c(-n3cc[n+](C)c3)cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cn2c1C(C)C
• InChI: InChI=1S/C38H41N6O/c1-24(2)35-36(25(3)4)43-22-28(21-33(37(43)40-35)42-18-17-41(8)23-42)45-27-13-14-30-29-11-9-10-12-31(29)44(32(30)20-27)34-19-26(15-16-39-34)38(5,6)7/h9-25H,1-8H3/q+1
• InChIKey: OHITVWQBCNKPNN-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 53.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.79
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[8-(3-methylimidazol-3-ium-1-yl)-2,3-di(propan-2-yl)imidazo[1,2-a]pyridin-6-yl]oxycarbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[8-(3-methylimidazol-3-ium-1-yl)-2,3-di(propan-2-yl)imidazo[1,2-a]pyridin-6-yl]oxycarbazole (CID 155633623) is 9-(4-tert-butyl-2-pyridinyl)-2-[8-(3-methylimidazol-3-ium-1-yl)-2,3-di(propan-2-yl)imidazo[1,2-a]pyridin-6-yl]oxycarbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[8-(3-methylimidazol-3-ium-1-yl)-2,3-di(propan-2-yl)imidazo[1,2-a]pyridin-6-yl]oxycarbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[8-(3-methylimidazol-3-ium-1-yl)-2,3-di(propan-2-yl)imidazo[1,2-a]pyridin-6-yl]oxycarbazole is CC(C)c1nc2c(-n3cc[n+](C)c3)cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cn2c1C(C)C.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[8-(3-methylimidazol-3-ium-1-yl)-2,3-di(propan-2-yl)imidazo[1,2-a]pyridin-6-yl]oxycarbazole?

The InChIKey is OHITVWQBCNKPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N6O/c1-24(2)35-36(25(3)4)43-22-28(21-33(37(43)40-35)42-18-17-41(8)23-42)45-27-13-14-30-29-11-9-10-12-31(29)44(32(30)20-27)34-19-26(15-16-39-34)38(5,6)7/h9-25H,1-8H3/q+1.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[8-(3-methylimidazol-3-ium-1-yl)-2,3-di(propan-2-yl)imidazo[1,2-a]pyridin-6-yl]oxycarbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[8-(3-methylimidazol-3-ium-1-yl)-2,3-di(propan-2-yl)imidazo[1,2-a]pyridin-6-yl]oxycarbazole has a molecular weight of 597.79 g/mol, XLogP of 8.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[8-(3-methylimidazol-3-ium-1-yl)-2,3-di(propan-2-yl)imidazo[1,2-a]pyridin-6-yl]oxycarbazole is sourced from PubChem (CID 155633623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).