2,2-dimethyl-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]-7-pentyl-3,4-dihydrochromen-5-ol

C32H36NO2+ — CID 21450367

About 2,2-dimethyl-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]-7-pentyl-3,4-dihydrochromen-5-ol

2,2-dimethyl-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]-7-pentyl-3,4-dihydrochromen-5-ol (PubChem CID 21450367) has the molecular formula C32H36NO2+ and a molecular weight of 466.65 g/mol. Its IUPAC name is 2,2-dimethyl-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]-7-pentyl-3,4-dihydrochromen-5-ol.

Molecular Properties

• Compound Name: 2,2-dimethyl-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]-7-pentyl-3,4-dihydrochromen-5-ol
• PubChem CID: 21450367
• Molecular Formula: C32H36NO2+
• Molecular Weight: 466.65 g/mol
• Exact Mass: 466.27
• IUPAC Name: 2,2-dimethyl-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]-7-pentyl-3,4-dihydrochromen-5-ol
• SMILES: CCCCCc1cc(O)c2c(c1)OC(C)(C)CC2c1cc[n+](Cc2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C32H35NO2/c1-4-5-6-9-23-19-29(34)31-28(21-32(2,3)35-30(31)20-23)26-14-16-33(17-15-26)22-24-12-13-25-10-7-8-11-27(25)18-24/h7-8,10-20,28H,4-6,9,21-22H2,1-3H3/p+1
• InChIKey: GFPQEFGCKKBYIO-UHFFFAOYSA-O
• XLogP: 7.31
• TPSA: 33.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.65
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]-7-pentyl-3,4-dihydrochromen-5-ol?

The IUPAC name of 2,2-dimethyl-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]-7-pentyl-3,4-dihydrochromen-5-ol (CID 21450367) is 2,2-dimethyl-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]-7-pentyl-3,4-dihydrochromen-5-ol.

What is the SMILES notation for 2,2-dimethyl-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]-7-pentyl-3,4-dihydrochromen-5-ol?

The canonical SMILES for 2,2-dimethyl-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]-7-pentyl-3,4-dihydrochromen-5-ol is CCCCCc1cc(O)c2c(c1)OC(C)(C)CC2c1cc[n+](Cc2ccc3ccccc3c2)cc1.

What is the InChIKey of 2,2-dimethyl-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]-7-pentyl-3,4-dihydrochromen-5-ol?

The InChIKey is GFPQEFGCKKBYIO-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H35NO2/c1-4-5-6-9-23-19-29(34)31-28(21-32(2,3)35-30(31)20-23)26-14-16-33(17-15-26)22-24-12-13-25-10-7-8-11-27(25)18-24/h7-8,10-20,28H,4-6,9,21-22H2,1-3H3/p+1.

What are the key properties of 2,2-dimethyl-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]-7-pentyl-3,4-dihydrochromen-5-ol?

2,2-dimethyl-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]-7-pentyl-3,4-dihydrochromen-5-ol has a molecular weight of 466.65 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-4-[1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-yl]-7-pentyl-3,4-dihydrochromen-5-ol is sourced from PubChem (CID 21450367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).