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

C31H29N3O12 — CID 162806548

IUPAC4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-(2-phenylethenyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNC(N)=NCC1(O)C(O)C(Oc2cc3oc(-c4ccc(O)cc4C=Cc4ccccc4)cc(=O)c3c(O)c2O)OC(C(=O)O)C1O
InChIInChI=1S/C31H29N3O12/c32-30(33)34-13-31(43)26(39)25(28(41)42)46-29(27(31)40)45-21-12-20-22(24(38)23(21)37)18(36)11-19(44-20)17-9-8-16(35)10-15(17)7-6-14-4-2-1-3-5-14/h1-12,25-27,29,35,37-40,43H,13H2,(H,41,42)(H4,32,33,34)
InChIKeyRHNMZJIQHUBHDI-UHFFFAOYSA-N
MW635.58 g/mol
LogP0.66
Rot. Bonds8

About 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-(2-phenylethenyl)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-phenylethenyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 162806548) has the molecular formula C31H29N3O12 and a molecular weight of 635.58 g/mol. Its IUPAC name is 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-(2-phenylethenyl)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-phenylethenyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID162806548
Molecular FormulaC31H29N3O12
Molecular Weight635.58 g/mol
Exact Mass635.18
IUPAC Name4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-(2-phenylethenyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNC(N)=NCC1(O)C(O)C(Oc2cc3oc(-c4ccc(O)cc4C=Cc4ccccc4)cc(=O)c3c(O)c2O)OC(C(=O)O)C1O
InChIInChI=1S/C31H29N3O12/c32-30(33)34-13-31(43)26(39)25(28(41)42)46-29(27(31)40)45-21-12-20-22(24(38)23(21)37)18(36)11-19(44-20)17-9-8-16(35)10-15(17)7-6-14-4-2-1-3-5-14/h1-12,25-27,29,35,37-40,43H,13H2,(H,41,42)(H4,32,33,34)
InChIKeyRHNMZJIQHUBHDI-UHFFFAOYSA-N
XLogP0.66
TPSA271.75 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500635.58
LogP ≤ 50.66
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'stilbene', '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-phenylethenyl)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-phenylethenyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 162806548) is 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-(2-phenylethenyl)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-phenylethenyl)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-phenylethenyl)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=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-phenylethenyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is RHNMZJIQHUBHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O12/c32-30(33)34-13-31(43)26(39)25(28(41)42)46-29(27(31)40)45-21-12-20-22(24(38)23(21)37)18(36)11-19(44-20)17-9-8-16(35)10-15(17)7-6-14-4-2-1-3-5-14/h1-12,25-27,29,35,37-40,43H,13H2,(H,41,42)(H4,32,33,34).
What are the key properties of 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-(2-phenylethenyl)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-phenylethenyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 635.58 g/mol, XLogP of 0.66, 8 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-(2-phenylethenyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162806548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).