3-(diaminomethylidene)-1,1-dimethylguanidine;2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]benzoic acid

C41H65N5O5 — CID 10290311

About 3-(diaminomethylidene)-1,1-dimethylguanidine;2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]benzoic acid

3-(diaminomethylidene)-1,1-dimethylguanidine;2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]benzoic acid (PubChem CID 10290311) has the molecular formula C41H65N5O5 and a molecular weight of 708.00 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1,1-dimethylguanidine;2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]benzoic acid.

Molecular Properties

• Compound Name: 3-(diaminomethylidene)-1,1-dimethylguanidine;2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]benzoic acid
• PubChem CID: 10290311
• Molecular Formula: C41H65N5O5
• Molecular Weight: 708.00 g/mol
• Exact Mass: 707.50
• IUPAC Name: 3-(diaminomethylidene)-1,1-dimethylguanidine;2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]benzoic acid
• SMILES: Cc1c(C)c2c(c(C)c1OC(=O)c1ccccc1C(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.[H]/N=C(/N=C(N)N)N(C)C
• InChI: InChI=1S/C37H54O5.C4H11N5/c1-24(2)14-11-15-25(3)16-12-17-26(4)18-13-22-37(8)23-21-30-29(7)33(27(5)28(6)34(30)42-37)41-36(40)32-20-10-9-19-31(32)35(38)39;1-9(2)4(7)8-3(5)6/h9-10,19-20,24-26H,11-18,21-23H2,1-8H3,(H,38,39);1-2H3,(H5,5,6,7,8)
• InChIKey: OKRQMXMHIRDVSR-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 164.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.00
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1,1-dimethylguanidine;2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]benzoic acid?

The IUPAC name of 3-(diaminomethylidene)-1,1-dimethylguanidine;2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]benzoic acid (CID 10290311) is 3-(diaminomethylidene)-1,1-dimethylguanidine;2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]benzoic acid.

What is the SMILES notation for 3-(diaminomethylidene)-1,1-dimethylguanidine;2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]benzoic acid?

The canonical SMILES for 3-(diaminomethylidene)-1,1-dimethylguanidine;2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]benzoic acid is Cc1c(C)c2c(c(C)c1OC(=O)c1ccccc1C(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.[H]/N=C(/N=C(N)N)N(C)C.

What is the InChIKey of 3-(diaminomethylidene)-1,1-dimethylguanidine;2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]benzoic acid?

The InChIKey is OKRQMXMHIRDVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54O5.C4H11N5/c1-24(2)14-11-15-25(3)16-12-17-26(4)18-13-22-37(8)23-21-30-29(7)33(27(5)28(6)34(30)42-37)41-36(40)32-20-10-9-19-31(32)35(38)39;1-9(2)4(7)8-3(5)6/h9-10,19-20,24-26H,11-18,21-23H2,1-8H3,(H,38,39);1-2H3,(H5,5,6,7,8).

What are the key properties of 3-(diaminomethylidene)-1,1-dimethylguanidine;2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]benzoic acid?

3-(diaminomethylidene)-1,1-dimethylguanidine;2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]benzoic acid has a molecular weight of 708.00 g/mol, XLogP of 8.81, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(diaminomethylidene)-1,1-dimethylguanidine;2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]benzoic acid is sourced from PubChem (CID 10290311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).