4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-(2-phenylacetyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C31H29N3O13 — CID 162801931

IUPAC4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-(2-phenylacetyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNC(N)=NCC1(O)C(O)C(Oc2cc3oc(-c4ccc(O)cc4C(=O)Cc4ccccc4)cc(=O)c3c(O)c2O)OC(C(=O)O)C1O
InChIInChI=1S/C31H29N3O13/c32-30(33)34-12-31(44)26(40)25(28(42)43)47-29(27(31)41)46-21-11-20-22(24(39)23(21)38)18(37)10-19(45-20)15-7-6-14(35)9-16(15)17(36)8-13-4-2-1-3-5-13/h1-7,9-11,25-27,29,35,38-41,44H,8,12H2,(H,42,43)(H4,32,33,34)
InChIKeyASMHPRRSOSTGPW-UHFFFAOYSA-N
MW651.58 g/mol
LogP-0.08
Rot. Bonds9

About 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-(2-phenylacetyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-(2-phenylacetyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 162801931) has the molecular formula C31H29N3O13 and a molecular weight of 651.58 g/mol. Its IUPAC name is 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-(2-phenylacetyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-(2-phenylacetyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID162801931
Molecular FormulaC31H29N3O13
Molecular Weight651.58 g/mol
Exact Mass651.17
IUPAC Name4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-(2-phenylacetyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNC(N)=NCC1(O)C(O)C(Oc2cc3oc(-c4ccc(O)cc4C(=O)Cc4ccccc4)cc(=O)c3c(O)c2O)OC(C(=O)O)C1O
InChIInChI=1S/C31H29N3O13/c32-30(33)34-12-31(44)26(40)25(28(42)43)47-29(27(31)41)46-21-11-20-22(24(39)23(21)38)18(37)10-19(45-20)15-7-6-14(35)9-16(15)17(36)8-13-4-2-1-3-5-13/h1-7,9-11,25-27,29,35,38-41,44H,8,12H2,(H,42,43)(H4,32,33,34)
InChIKeyASMHPRRSOSTGPW-UHFFFAOYSA-N
XLogP-0.08
TPSA288.82 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.58
LogP ≤ 5-0.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-(2-phenylacetyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-(2-phenylacetyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 162801931) is 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-(2-phenylacetyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-(2-phenylacetyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-(2-phenylacetyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is NC(N)=NCC1(O)C(O)C(Oc2cc3oc(-c4ccc(O)cc4C(=O)Cc4ccccc4)cc(=O)c3c(O)c2O)OC(C(=O)O)C1O.
What is the InChIKey of 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-(2-phenylacetyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is ASMHPRRSOSTGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O13/c32-30(33)34-12-31(44)26(40)25(28(42)43)47-29(27(31)41)46-21-11-20-22(24(39)23(21)38)18(37)10-19(45-20)15-7-6-14(35)9-16(15)17(36)8-13-4-2-1-3-5-13/h1-7,9-11,25-27,29,35,38-41,44H,8,12H2,(H,42,43)(H4,32,33,34).
What are the key properties of 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-(2-phenylacetyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-(2-phenylacetyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 651.58 g/mol, XLogP of -0.08, 9 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-(2-phenylacetyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162801931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).