1,4-dimethyl-2-[2-methyl-7,7-bis(2-methylpropyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-propan-2-ylpyridin-1-ium

C38H44NO+ — CID 155648913

About 1,4-dimethyl-2-[2-methyl-7,7-bis(2-methylpropyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-propan-2-ylpyridin-1-ium

1,4-dimethyl-2-[2-methyl-7,7-bis(2-methylpropyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-propan-2-ylpyridin-1-ium (PubChem CID 155648913) has the molecular formula C38H44NO+ and a molecular weight of 530.78 g/mol. Its IUPAC name is 1,4-dimethyl-2-[2-methyl-7,7-bis(2-methylpropyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-propan-2-ylpyridin-1-ium.

Molecular Properties

• Compound Name: 1,4-dimethyl-2-[2-methyl-7,7-bis(2-methylpropyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-propan-2-ylpyridin-1-ium
• PubChem CID: 155648913
• Molecular Formula: C38H44NO+
• Molecular Weight: 530.78 g/mol
• Exact Mass: 530.34
• IUPAC Name: 1,4-dimethyl-2-[2-methyl-7,7-bis(2-methylpropyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-propan-2-ylpyridin-1-ium
• SMILES: Cc1cc(-c2c(C)ccc3c2oc2c4c(ccc23)C(CC(C)C)(CC(C)C)c2ccccc2-4)[n+](C)cc1C(C)C
• InChI: InChI=1S/C38H44NO/c1-22(2)19-38(20-23(3)4)31-13-11-10-12-29(31)35-32(38)17-16-28-27-15-14-25(7)34(36(27)40-37(28)35)33-18-26(8)30(24(5)6)21-39(33)9/h10-18,21-24H,19-20H2,1-9H3/q+1
• InChIKey: MQDSITVCFKNRHR-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.78
LogP ≤ 5	10.18
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-[2-methyl-7,7-bis(2-methylpropyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-propan-2-ylpyridin-1-ium?

The IUPAC name of 1,4-dimethyl-2-[2-methyl-7,7-bis(2-methylpropyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-propan-2-ylpyridin-1-ium (CID 155648913) is 1,4-dimethyl-2-[2-methyl-7,7-bis(2-methylpropyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-propan-2-ylpyridin-1-ium.

What is the SMILES notation for 1,4-dimethyl-2-[2-methyl-7,7-bis(2-methylpropyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-propan-2-ylpyridin-1-ium?

The canonical SMILES for 1,4-dimethyl-2-[2-methyl-7,7-bis(2-methylpropyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-propan-2-ylpyridin-1-ium is Cc1cc(-c2c(C)ccc3c2oc2c4c(ccc23)C(CC(C)C)(CC(C)C)c2ccccc2-4)[n+](C)cc1C(C)C.

What is the InChIKey of 1,4-dimethyl-2-[2-methyl-7,7-bis(2-methylpropyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-propan-2-ylpyridin-1-ium?

The InChIKey is MQDSITVCFKNRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44NO/c1-22(2)19-38(20-23(3)4)31-13-11-10-12-29(31)35-32(38)17-16-28-27-15-14-25(7)34(36(27)40-37(28)35)33-18-26(8)30(24(5)6)21-39(33)9/h10-18,21-24H,19-20H2,1-9H3/q+1.

What are the key properties of 1,4-dimethyl-2-[2-methyl-7,7-bis(2-methylpropyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-propan-2-ylpyridin-1-ium?

1,4-dimethyl-2-[2-methyl-7,7-bis(2-methylpropyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-propan-2-ylpyridin-1-ium has a molecular weight of 530.78 g/mol, XLogP of 10.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethyl-2-[2-methyl-7,7-bis(2-methylpropyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 155648913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).