(2-benzoyl-4-carbamimidoylphenyl) 4-(diaminomethylideneamino)benzoate;carbonic acid

C23H21N5O6 — CID 3069220

IUPAC(2-benzoyl-4-carbamimidoylphenyl) 4-(diaminomethylideneamino)benzoate;carbonic acid
SMILESO=C(O)O.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C22H19N5O3.CH2O3/c23-20(24)15-8-11-18(17(12-15)19(28)13-4-2-1-3-5-13)30-21(29)14-6-9-16(10-7-14)27-22(25)26;2-1(3)4/h1-12H,(H3,23,24)(H4,25,26,27);(H2,2,3,4)
InChIKeyZREMOZKFSJHXIR-UHFFFAOYSA-N
MW463.45 g/mol
LogP2.55
Rot. Bonds6

About (2-benzoyl-4-carbamimidoylphenyl) 4-(diaminomethylideneamino)benzoate;carbonic acid

(2-benzoyl-4-carbamimidoylphenyl) 4-(diaminomethylideneamino)benzoate;carbonic acid (PubChem CID 3069220) has the molecular formula C23H21N5O6 and a molecular weight of 463.45 g/mol. Its IUPAC name is (2-benzoyl-4-carbamimidoylphenyl) 4-(diaminomethylideneamino)benzoate;carbonic acid.

Molecular Properties

Compound Name(2-benzoyl-4-carbamimidoylphenyl) 4-(diaminomethylideneamino)benzoate;carbonic acid
PubChem CID3069220
Molecular FormulaC23H21N5O6
Molecular Weight463.45 g/mol
Exact Mass463.15
IUPAC Name(2-benzoyl-4-carbamimidoylphenyl) 4-(diaminomethylideneamino)benzoate;carbonic acid
SMILESO=C(O)O.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C22H19N5O3.CH2O3/c23-20(24)15-8-11-18(17(12-15)19(28)13-4-2-1-3-5-13)30-21(29)14-6-9-16(10-7-14)27-22(25)26;2-1(3)4/h1-12H,(H3,23,24)(H4,25,26,27);(H2,2,3,4)
InChIKeyZREMOZKFSJHXIR-UHFFFAOYSA-N
XLogP2.55
TPSA215.17 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.45
LogP ≤ 52.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (2-benzoyl-4-carbamimidoylphenyl) 4-(diaminomethylideneamino)benzoate;carbonic acid?
The IUPAC name of (2-benzoyl-4-carbamimidoylphenyl) 4-(diaminomethylideneamino)benzoate;carbonic acid (CID 3069220) is (2-benzoyl-4-carbamimidoylphenyl) 4-(diaminomethylideneamino)benzoate;carbonic acid.
What is the SMILES notation for (2-benzoyl-4-carbamimidoylphenyl) 4-(diaminomethylideneamino)benzoate;carbonic acid?
The canonical SMILES for (2-benzoyl-4-carbamimidoylphenyl) 4-(diaminomethylideneamino)benzoate;carbonic acid is O=C(O)O.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)c(C(=O)c2ccccc2)c1.
What is the InChIKey of (2-benzoyl-4-carbamimidoylphenyl) 4-(diaminomethylideneamino)benzoate;carbonic acid?
The InChIKey is ZREMOZKFSJHXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3.CH2O3/c23-20(24)15-8-11-18(17(12-15)19(28)13-4-2-1-3-5-13)30-21(29)14-6-9-16(10-7-14)27-22(25)26;2-1(3)4/h1-12H,(H3,23,24)(H4,25,26,27);(H2,2,3,4).
What are the key properties of (2-benzoyl-4-carbamimidoylphenyl) 4-(diaminomethylideneamino)benzoate;carbonic acid?
(2-benzoyl-4-carbamimidoylphenyl) 4-(diaminomethylideneamino)benzoate;carbonic acid has a molecular weight of 463.45 g/mol, XLogP of 2.55, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyl-4-carbamimidoylphenyl) 4-(diaminomethylideneamino)benzoate;carbonic acid is sourced from PubChem (CID 3069220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).