3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane

C26H28N2O9S2 — CID 153394194

About 3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane

3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane (PubChem CID 153394194) has the molecular formula C26H28N2O9S2 and a molecular weight of 576.65 g/mol. Its IUPAC name is 3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane.

Molecular Properties

• Compound Name: 3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane
• PubChem CID: 153394194
• Molecular Formula: C26H28N2O9S2
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.12
• IUPAC Name: 3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane
• SMILES: CC.[H]/N=c1\ccc2c(-c3cc(C(C)C)ccc3C(=O)OC)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
• InChI: InChI=1S/C24H22N2O9S2.C2H6/c1-11(2)12-4-5-13(24(27)34-3)16(10-12)19-14-6-8-17(25)22(36(28,29)30)20(14)35-21-15(19)7-9-18(26)23(21)37(31,32)33;1-2/h4-11,25H,26H2,1-3H3,(H,28,29,30)(H,31,32,33);1-2H3/b25-17+
• InChIKey: AJBIRTHRUKRDFO-AREUYOMRSA-N
• XLogP: 4.70
• TPSA: 198.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane?

The IUPAC name of 3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane (CID 153394194) is 3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane.

What is the SMILES notation for 3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane?

The canonical SMILES for 3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane is CC.[H]/N=c1\ccc2c(-c3cc(C(C)C)ccc3C(=O)OC)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.

What is the InChIKey of 3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane?

The InChIKey is AJBIRTHRUKRDFO-AREUYOMRSA-N. The full InChI is InChI=1S/C24H22N2O9S2.C2H6/c1-11(2)12-4-5-13(24(27)34-3)16(10-12)19-14-6-8-17(25)22(36(28,29)30)20(14)35-21-15(19)7-9-18(26)23(21)37(31,32)33;1-2/h4-11,25H,26H2,1-3H3,(H,28,29,30)(H,31,32,33);1-2H3/b25-17+;.

What are the key properties of 3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane?

3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane has a molecular weight of 576.65 g/mol, XLogP of 4.70, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane is sourced from PubChem (CID 153394194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).