2-carbamimidoyl-1,1-dimethylguanidine;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

C19H23N5O7 — CID 176540251

About 2-carbamimidoyl-1,1-dimethylguanidine;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

2-carbamimidoyl-1,1-dimethylguanidine;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one (PubChem CID 176540251) has the molecular formula C19H23N5O7 and a molecular weight of 433.42 g/mol. Its IUPAC name is 2-carbamimidoyl-1,1-dimethylguanidine;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 2-carbamimidoyl-1,1-dimethylguanidine;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
• PubChem CID: 176540251
• Molecular Formula: C19H23N5O7
• Molecular Weight: 433.42 g/mol
• Exact Mass: 433.16
• IUPAC Name: 2-carbamimidoyl-1,1-dimethylguanidine;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
• SMILES: O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O.[H]/N=C(N)/N=C(\N)N(C)C
• InChI: InChI=1S/C15H12O7.C4H11N5/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;1-9(2)4(7)8-3(5)6/h1-5,14-19,21H;1-2H3,(H5,5,6,7,8)
• InChIKey: GOTXSBNJVLMOIR-UHFFFAOYSA-N
• XLogP: -0.06
• TPSA: 218.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.42
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-carbamimidoyl-1,1-dimethylguanidine;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one?

The IUPAC name of 2-carbamimidoyl-1,1-dimethylguanidine;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one (CID 176540251) is 2-carbamimidoyl-1,1-dimethylguanidine;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one.

What is the SMILES notation for 2-carbamimidoyl-1,1-dimethylguanidine;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one?

The canonical SMILES for 2-carbamimidoyl-1,1-dimethylguanidine;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one is O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O.[H]/N=C(N)/N=C(\N)N(C)C.

What is the InChIKey of 2-carbamimidoyl-1,1-dimethylguanidine;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one?

The InChIKey is GOTXSBNJVLMOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O7.C4H11N5/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;1-9(2)4(7)8-3(5)6/h1-5,14-19,21H;1-2H3,(H5,5,6,7,8).

What are the key properties of 2-carbamimidoyl-1,1-dimethylguanidine;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one?

2-carbamimidoyl-1,1-dimethylguanidine;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one has a molecular weight of 433.42 g/mol, XLogP of -0.06, 1 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbamimidoyl-1,1-dimethylguanidine;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 176540251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).