[4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium

C24H21N2O12+ — CID 101421200

About [4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium

[4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium (PubChem CID 101421200) has the molecular formula C24H21N2O12+ and a molecular weight of 529.43 g/mol. Its IUPAC name is [4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium.

Molecular Properties

• Compound Name: [4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium
• PubChem CID: 101421200
• Molecular Formula: C24H21N2O12+
• Molecular Weight: 529.43 g/mol
• Exact Mass: 529.11
• IUPAC Name: [4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium
• SMILES: O=C(O)CN(CC(=O)O)c1ccc(C2=C(O)C(=C3C=CC(=[N+](CC(=O)O)CC(=O)O)C=C3O)C2=O)c(O)c1
• InChI: InChI=1S/C24H20N2O12/c27-15-5-11(25(7-17(29)30)8-18(31)32)1-3-13(15)21-23(37)22(24(21)38)14-4-2-12(6-16(14)28)26(9-19(33)34)10-20(35)36/h1-6H,7-10H2,(H6,27,28,29,30,31,32,33,34,35,36,37,38)/p+1
• InChIKey: SXZKPBBWESZQHV-UHFFFAOYSA-O
• XLogP: 0.15
• TPSA: 233.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.43
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium?

The IUPAC name of [4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium (CID 101421200) is [4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium.

What is the SMILES notation for [4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium?

The canonical SMILES for [4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium is O=C(O)CN(CC(=O)O)c1ccc(C2=C(O)C(=C3C=CC(=[N+](CC(=O)O)CC(=O)O)C=C3O)C2=O)c(O)c1.

What is the InChIKey of [4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium?

The InChIKey is SXZKPBBWESZQHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20N2O12/c27-15-5-11(25(7-17(29)30)8-18(31)32)1-3-13(15)21-23(37)22(24(21)38)14-4-2-12(6-16(14)28)26(9-19(33)34)10-20(35)36/h1-6H,7-10H2,(H6,27,28,29,30,31,32,33,34,35,36,37,38)/p+1.

What are the key properties of [4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium?

[4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium has a molecular weight of 529.43 g/mol, XLogP of 0.15, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium is sourced from PubChem (CID 101421200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).