1,4-dimethyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]pyridin-1-ium

C35H38NO+ — CID 155648722

About 1,4-dimethyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]pyridin-1-ium

1,4-dimethyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]pyridin-1-ium (PubChem CID 155648722) has the molecular formula C35H38NO+ and a molecular weight of 488.70 g/mol. Its IUPAC name is 1,4-dimethyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]pyridin-1-ium.

Molecular Properties

• Compound Name: 1,4-dimethyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]pyridin-1-ium
• PubChem CID: 155648722
• Molecular Formula: C35H38NO+
• Molecular Weight: 488.70 g/mol
• Exact Mass: 488.29
• IUPAC Name: 1,4-dimethyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]pyridin-1-ium
• SMILES: Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2cc4c(cc23)C(CC(C)C)(CC(C)C)c2ccccc2-4)c1
• InChI: InChI=1S/C35H38NO/c1-21(2)19-35(20-22(3)4)29-11-9-8-10-25(29)27-18-32-28(17-30(27)35)26-13-12-24(6)33(34(26)37-32)31-16-23(5)14-15-36(31)7/h8-18,21-22H,19-20H2,1-7H3/q+1
• InChIKey: ILNWDXMRTNBEFZ-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.70
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]pyridin-1-ium?

The IUPAC name of 1,4-dimethyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]pyridin-1-ium (CID 155648722) is 1,4-dimethyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]pyridin-1-ium.

What is the SMILES notation for 1,4-dimethyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]pyridin-1-ium?

The canonical SMILES for 1,4-dimethyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]pyridin-1-ium is Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2cc4c(cc23)C(CC(C)C)(CC(C)C)c2ccccc2-4)c1.

What is the InChIKey of 1,4-dimethyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]pyridin-1-ium?

The InChIKey is ILNWDXMRTNBEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38NO/c1-21(2)19-35(20-22(3)4)29-11-9-8-10-25(29)27-18-32-28(17-30(27)35)26-13-12-24(6)33(34(26)37-32)31-16-23(5)14-15-36(31)7/h8-18,21-22H,19-20H2,1-7H3/q+1.

What are the key properties of 1,4-dimethyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]pyridin-1-ium?

1,4-dimethyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]pyridin-1-ium has a molecular weight of 488.70 g/mol, XLogP of 9.05, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]pyridin-1-ium is sourced from PubChem (CID 155648722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).