2-[2,7-bis[[bis(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

C30H26N2O13 — CID 2521

IUPAC2-[2,7-bis[[bis(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
SMILESO=C(O)CN(CC(=O)O)Cc1cc2c(-c3ccccc3C(=O)O)c3cc(CN(CC(=O)O)CC(=O)O)c(=O)cc-3oc2cc1O
InChIInChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)29(17-3-1-2-4-18(17)30(43)44)20-6-16(22(34)8-24(20)45-23)10-32(13-27(39)40)14-28(41)42/h1-8,33H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyXIAYFENBYCWHGY-UHFFFAOYSA-N
MW622.54 g/mol
LogP1.91
Rot. Bonds14

About 2-[2,7-bis[[bis(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

2-[2,7-bis[[bis(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 2521) has the molecular formula C30H26N2O13 and a molecular weight of 622.54 g/mol. Its IUPAC name is 2-[2,7-bis[[bis(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[2,7-bis[[bis(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
PubChem CID2521
Molecular FormulaC30H26N2O13
Molecular Weight622.54 g/mol
Exact Mass622.14
IUPAC Name2-[2,7-bis[[bis(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
SMILESO=C(O)CN(CC(=O)O)Cc1cc2c(-c3ccccc3C(=O)O)c3cc(CN(CC(=O)O)CC(=O)O)c(=O)cc-3oc2cc1O
InChIInChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)29(17-3-1-2-4-18(17)30(43)44)20-6-16(22(34)8-24(20)45-23)10-32(13-27(39)40)14-28(41)42/h1-8,33H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyXIAYFENBYCWHGY-UHFFFAOYSA-N
XLogP1.91
TPSA243.42 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.54
LogP ≤ 51.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,7-bis[[bis(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[2,7-bis[[bis(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (CID 2521) is 2-[2,7-bis[[bis(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[2,7-bis[[bis(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[2,7-bis[[bis(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is O=C(O)CN(CC(=O)O)Cc1cc2c(-c3ccccc3C(=O)O)c3cc(CN(CC(=O)O)CC(=O)O)c(=O)cc-3oc2cc1O.
What is the InChIKey of 2-[2,7-bis[[bis(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The InChIKey is XIAYFENBYCWHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)29(17-3-1-2-4-18(17)30(43)44)20-6-16(22(34)8-24(20)45-23)10-32(13-27(39)40)14-28(41)42/h1-8,33H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44).
What are the key properties of 2-[2,7-bis[[bis(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
2-[2,7-bis[[bis(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 622.54 g/mol, XLogP of 1.91, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7-bis[[bis(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 2521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).