5-[[ethyl(naphthalen-1-yl)amino]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

C41H61NO2 — CID 10579458

About 5-[[ethyl(naphthalen-1-yl)amino]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

5-[[ethyl(naphthalen-1-yl)amino]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol (PubChem CID 10579458) has the molecular formula C41H61NO2 and a molecular weight of 599.94 g/mol. Its IUPAC name is 5-[[ethyl(naphthalen-1-yl)amino]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol.

Molecular Properties

• Compound Name: 5-[[ethyl(naphthalen-1-yl)amino]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
• PubChem CID: 10579458
• Molecular Formula: C41H61NO2
• Molecular Weight: 599.94 g/mol
• Exact Mass: 599.47
• IUPAC Name: 5-[[ethyl(naphthalen-1-yl)amino]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
• SMILES: CCN(Cc1c(O)c(C)c(C)c2c1CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)c1cccc2ccccc12
• InChI: InChI=1S/C41H61NO2/c1-9-42(38-24-14-22-34-21-10-11-23-35(34)38)28-37-36-25-27-41(8,44-40(36)33(7)32(6)39(37)43)26-15-20-31(5)19-13-18-30(4)17-12-16-29(2)3/h10-11,14,21-24,29-31,43H,9,12-13,15-20,25-28H2,1-8H3
• InChIKey: HLIOLCJPMDRDPO-UHFFFAOYSA-N
• XLogP: 11.71
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.94
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[ethyl(naphthalen-1-yl)amino]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?

The IUPAC name of 5-[[ethyl(naphthalen-1-yl)amino]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol (CID 10579458) is 5-[[ethyl(naphthalen-1-yl)amino]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol.

What is the SMILES notation for 5-[[ethyl(naphthalen-1-yl)amino]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?

The canonical SMILES for 5-[[ethyl(naphthalen-1-yl)amino]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol is CCN(Cc1c(O)c(C)c(C)c2c1CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)c1cccc2ccccc12.

What is the InChIKey of 5-[[ethyl(naphthalen-1-yl)amino]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?

The InChIKey is HLIOLCJPMDRDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61NO2/c1-9-42(38-24-14-22-34-21-10-11-23-35(34)38)28-37-36-25-27-41(8,44-40(36)33(7)32(6)39(37)43)26-15-20-31(5)19-13-18-30(4)17-12-16-29(2)3/h10-11,14,21-24,29-31,43H,9,12-13,15-20,25-28H2,1-8H3.

What are the key properties of 5-[[ethyl(naphthalen-1-yl)amino]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?

5-[[ethyl(naphthalen-1-yl)amino]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol has a molecular weight of 599.94 g/mol, XLogP of 11.71, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[ethyl(naphthalen-1-yl)amino]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 10579458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).