2-[4-[[bis(carboxymethyl)amino]methyl]-5-[[carboxy(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

C29H24N2O13 — CID 170269222

IUPAC2-[4-[[bis(carboxymethyl)amino]methyl]-5-[[carboxy(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
SMILESO=C(O)CN(CC(=O)O)Cc1c(O)ccc2c(-c3ccccc3C(=O)O)c3ccc(=O)c(CN(CC(=O)O)C(=O)O)c-3oc12
InChIInChI=1S/C29H24N2O13/c32-20-7-5-16-25(14-3-1-2-4-15(14)28(40)41)17-6-8-21(33)19(10-31(29(42)43)13-24(38)39)27(17)44-26(16)18(20)9-30(11-22(34)35)12-23(36)37/h1-8,32H,9-13H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)
InChIKeyLSKPSYRHAMSWBT-UHFFFAOYSA-N
MW608.51 g/mol
LogP2.50
Rot. Bonds12

About 2-[4-[[bis(carboxymethyl)amino]methyl]-5-[[carboxy(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

2-[4-[[bis(carboxymethyl)amino]methyl]-5-[[carboxy(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 170269222) has the molecular formula C29H24N2O13 and a molecular weight of 608.51 g/mol. Its IUPAC name is 2-[4-[[bis(carboxymethyl)amino]methyl]-5-[[carboxy(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[bis(carboxymethyl)amino]methyl]-5-[[carboxy(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
PubChem CID170269222
Molecular FormulaC29H24N2O13
Molecular Weight608.51 g/mol
Exact Mass608.13
IUPAC Name2-[4-[[bis(carboxymethyl)amino]methyl]-5-[[carboxy(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
SMILESO=C(O)CN(CC(=O)O)Cc1c(O)ccc2c(-c3ccccc3C(=O)O)c3ccc(=O)c(CN(CC(=O)O)C(=O)O)c-3oc12
InChIInChI=1S/C29H24N2O13/c32-20-7-5-16-25(14-3-1-2-4-15(14)28(40)41)17-6-8-21(33)19(10-31(29(42)43)13-24(38)39)27(17)44-26(16)18(20)9-30(11-22(34)35)12-23(36)37/h1-8,32H,9-13H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)
InChIKeyLSKPSYRHAMSWBT-UHFFFAOYSA-N
XLogP2.50
TPSA243.42 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.51
LogP ≤ 52.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-[4-[[bis(carboxymethyl)amino]methyl]-5-[[carboxy(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[4-[[bis(carboxymethyl)amino]methyl]-5-[[carboxy(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (CID 170269222) is 2-[4-[[bis(carboxymethyl)amino]methyl]-5-[[carboxy(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[bis(carboxymethyl)amino]methyl]-5-[[carboxy(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[4-[[bis(carboxymethyl)amino]methyl]-5-[[carboxy(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is O=C(O)CN(CC(=O)O)Cc1c(O)ccc2c(-c3ccccc3C(=O)O)c3ccc(=O)c(CN(CC(=O)O)C(=O)O)c-3oc12.
What is the InChIKey of 2-[4-[[bis(carboxymethyl)amino]methyl]-5-[[carboxy(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The InChIKey is LSKPSYRHAMSWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O13/c32-20-7-5-16-25(14-3-1-2-4-15(14)28(40)41)17-6-8-21(33)19(10-31(29(42)43)13-24(38)39)27(17)44-26(16)18(20)9-30(11-22(34)35)12-23(36)37/h1-8,32H,9-13H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43).
What are the key properties of 2-[4-[[bis(carboxymethyl)amino]methyl]-5-[[carboxy(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
2-[4-[[bis(carboxymethyl)amino]methyl]-5-[[carboxy(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 608.51 g/mol, XLogP of 2.50, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[bis(carboxymethyl)amino]methyl]-5-[[carboxy(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 170269222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).