2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylcarbamoyl]benzoic acid

C30H21N7O10S2 — CID 118000444

About 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylcarbamoyl]benzoic acid

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylcarbamoyl]benzoic acid (PubChem CID 118000444) has the molecular formula C30H21N7O10S2 and a molecular weight of 703.67 g/mol. Its IUPAC name is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylcarbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylcarbamoyl]benzoic acid
• PubChem CID: 118000444
• Molecular Formula: C30H21N7O10S2
• Molecular Weight: 703.67 g/mol
• Exact Mass: 703.08
• IUPAC Name: 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylcarbamoyl]benzoic acid
• SMILES: [H]/N=c1\ccc2c(-c3ccc(C(=O)NCc4ccc(-c5nncnn5)cc4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
• InChI: InChI=1S/C30H21N7O10S2/c31-21-9-7-18-23(19-8-10-22(32)27(49(44,45)46)25(19)47-24(18)26(21)48(41,42)43)17-6-5-16(11-20(17)30(39)40)29(38)33-12-14-1-3-15(4-2-14)28-36-34-13-35-37-28/h1-11,13,31H,12,32H2,(H,33,38)(H,39,40)(H,41,42,43)(H,44,45,46)/b31-21+
• InChIKey: HJPLTALXCRDGSQ-NJZRLIGZSA-N
• XLogP: 2.63
• TPSA: 289.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.67
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylcarbamoyl]benzoic acid?

The IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylcarbamoyl]benzoic acid (CID 118000444) is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylcarbamoyl]benzoic acid.

What is the SMILES notation for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylcarbamoyl]benzoic acid?

The canonical SMILES for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylcarbamoyl]benzoic acid is [H]/N=c1\ccc2c(-c3ccc(C(=O)NCc4ccc(-c5nncnn5)cc4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.

What is the InChIKey of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylcarbamoyl]benzoic acid?

The InChIKey is HJPLTALXCRDGSQ-NJZRLIGZSA-N. The full InChI is InChI=1S/C30H21N7O10S2/c31-21-9-7-18-23(19-8-10-22(32)27(49(44,45)46)25(19)47-24(18)26(21)48(41,42)43)17-6-5-16(11-20(17)30(39)40)29(38)33-12-14-1-3-15(4-2-14)28-36-34-13-35-37-28/h1-11,13,31H,12,32H2,(H,33,38)(H,39,40)(H,41,42,43)(H,44,45,46)/b31-21+.

What are the key properties of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylcarbamoyl]benzoic acid?

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylcarbamoyl]benzoic acid has a molecular weight of 703.67 g/mol, XLogP of 2.63, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 118000444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).