[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,5-diaminobenzoate

C36H56N2O3 — CID 139882608

About [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,5-diaminobenzoate

[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,5-diaminobenzoate (PubChem CID 139882608) has the molecular formula C36H56N2O3 and a molecular weight of 564.86 g/mol. Its IUPAC name is [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,5-diaminobenzoate.

Molecular Properties

• Compound Name: [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,5-diaminobenzoate
• PubChem CID: 139882608
• Molecular Formula: C36H56N2O3
• Molecular Weight: 564.86 g/mol
• Exact Mass: 564.43
• IUPAC Name: [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,5-diaminobenzoate
• SMILES: Cc1c(C)c2c(c(C)c1OC(=O)c1cc(N)ccc1N)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
• InChI: InChI=1S/C36H56N2O3/c1-23(2)12-9-13-24(3)14-10-15-25(4)16-11-20-36(8)21-19-30-28(7)33(26(5)27(6)34(30)41-36)40-35(39)31-22-29(37)17-18-32(31)38/h17-18,22-25H,9-16,19-21,37-38H2,1-8H3
• InChIKey: RLCBHMWYEYJNIA-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 87.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.86
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,5-diaminobenzoate?

The IUPAC name of [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,5-diaminobenzoate (CID 139882608) is [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,5-diaminobenzoate.

What is the SMILES notation for [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,5-diaminobenzoate?

The canonical SMILES for [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,5-diaminobenzoate is Cc1c(C)c2c(c(C)c1OC(=O)c1cc(N)ccc1N)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.

What is the InChIKey of [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,5-diaminobenzoate?

The InChIKey is RLCBHMWYEYJNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N2O3/c1-23(2)12-9-13-24(3)14-10-15-25(4)16-11-20-36(8)21-19-30-28(7)33(26(5)27(6)34(30)41-36)40-35(39)31-22-29(37)17-18-32(31)38/h17-18,22-25H,9-16,19-21,37-38H2,1-8H3.

What are the key properties of [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,5-diaminobenzoate?

[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,5-diaminobenzoate has a molecular weight of 564.86 g/mol, XLogP of 9.52, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,5-diaminobenzoate is sourced from PubChem (CID 139882608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).