4-[[2-hydroxy-3-[3-(2-hydroxy-2,2-diphosphonoethyl)pyridin-1-ium-1-yl]propyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C31H29N2O14P2+ — CID 25134687

IUPAC4-[[2-hydroxy-3-[3-(2-hydroxy-2,2-diphosphonoethyl)pyridin-1-ium-1-yl]propyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(NCC(O)C[n+]1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c1)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
InChIInChI=1S/C31H28N2O14P2/c34-19-4-7-23-26(11-19)47-27-12-20(35)5-8-24(27)28(23)25-10-18(3-6-22(25)30(38)39)29(37)32-14-21(36)16-33-9-1-2-17(15-33)13-31(40,48(41,42)43)49(44,45)46/h1-12,15,21,36,40H,13-14,16H2,(H6-,32,34,35,37,38,39,41,42,43,44,45,46)/p+1
InChIKeyAYEHQVMJHJBYGA-UHFFFAOYSA-O
MW715.52 g/mol
LogP1.59
Rot. Bonds11

About 4-[[2-hydroxy-3-[3-(2-hydroxy-2,2-diphosphonoethyl)pyridin-1-ium-1-yl]propyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-[[2-hydroxy-3-[3-(2-hydroxy-2,2-diphosphonoethyl)pyridin-1-ium-1-yl]propyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 25134687) has the molecular formula C31H29N2O14P2+ and a molecular weight of 715.52 g/mol. Its IUPAC name is 4-[[2-hydroxy-3-[3-(2-hydroxy-2,2-diphosphonoethyl)pyridin-1-ium-1-yl]propyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name4-[[2-hydroxy-3-[3-(2-hydroxy-2,2-diphosphonoethyl)pyridin-1-ium-1-yl]propyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID25134687
Molecular FormulaC31H29N2O14P2+
Molecular Weight715.52 g/mol
Exact Mass715.11
IUPAC Name4-[[2-hydroxy-3-[3-(2-hydroxy-2,2-diphosphonoethyl)pyridin-1-ium-1-yl]propyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(NCC(O)C[n+]1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c1)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
InChIInChI=1S/C31H28N2O14P2/c34-19-4-7-23-26(11-19)47-27-12-20(35)5-8-24(27)28(23)25-10-18(3-6-22(25)30(38)39)29(37)32-14-21(36)16-33-9-1-2-17(15-33)13-31(40,48(41,42)43)49(44,45)46/h1-12,15,21,36,40H,13-14,16H2,(H6-,32,34,35,37,38,39,41,42,43,44,45,46)/p+1
InChIKeyAYEHQVMJHJBYGA-UHFFFAOYSA-O
XLogP1.59
TPSA276.24 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.52
LogP ≤ 51.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-3-[3-(2-hydroxy-2,2-diphosphonoethyl)pyridin-1-ium-1-yl]propyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 4-[[2-hydroxy-3-[3-(2-hydroxy-2,2-diphosphonoethyl)pyridin-1-ium-1-yl]propyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 25134687) is 4-[[2-hydroxy-3-[3-(2-hydroxy-2,2-diphosphonoethyl)pyridin-1-ium-1-yl]propyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 4-[[2-hydroxy-3-[3-(2-hydroxy-2,2-diphosphonoethyl)pyridin-1-ium-1-yl]propyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 4-[[2-hydroxy-3-[3-(2-hydroxy-2,2-diphosphonoethyl)pyridin-1-ium-1-yl]propyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(NCC(O)C[n+]1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c1)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1.
What is the InChIKey of 4-[[2-hydroxy-3-[3-(2-hydroxy-2,2-diphosphonoethyl)pyridin-1-ium-1-yl]propyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is AYEHQVMJHJBYGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H28N2O14P2/c34-19-4-7-23-26(11-19)47-27-12-20(35)5-8-24(27)28(23)25-10-18(3-6-22(25)30(38)39)29(37)32-14-21(36)16-33-9-1-2-17(15-33)13-31(40,48(41,42)43)49(44,45)46/h1-12,15,21,36,40H,13-14,16H2,(H6-,32,34,35,37,38,39,41,42,43,44,45,46)/p+1.
What are the key properties of 4-[[2-hydroxy-3-[3-(2-hydroxy-2,2-diphosphonoethyl)pyridin-1-ium-1-yl]propyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
4-[[2-hydroxy-3-[3-(2-hydroxy-2,2-diphosphonoethyl)pyridin-1-ium-1-yl]propyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 715.52 g/mol, XLogP of 1.59, 11 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-3-[3-(2-hydroxy-2,2-diphosphonoethyl)pyridin-1-ium-1-yl]propyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 25134687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).