9-(2-sulfophenyl)-3-[2,4,6-trimethyl-3-(2-methylpentanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpentanoylamino)phenyl]iminoxanthene-2,7-disulfonic acid

C49H56N4O12S3 — CID 135280338

About 9-(2-sulfophenyl)-3-[2,4,6-trimethyl-3-(2-methylpentanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpentanoylamino)phenyl]iminoxanthene-2,7-disulfonic acid

9-(2-sulfophenyl)-3-[2,4,6-trimethyl-3-(2-methylpentanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpentanoylamino)phenyl]iminoxanthene-2,7-disulfonic acid (PubChem CID 135280338) has the molecular formula C49H56N4O12S3 and a molecular weight of 989.20 g/mol. Its IUPAC name is 9-(2-sulfophenyl)-3-[2,4,6-trimethyl-3-(2-methylpentanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpentanoylamino)phenyl]iminoxanthene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 9-(2-sulfophenyl)-3-[2,4,6-trimethyl-3-(2-methylpentanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpentanoylamino)phenyl]iminoxanthene-2,7-disulfonic acid
• PubChem CID: 135280338
• Molecular Formula: C49H56N4O12S3
• Molecular Weight: 989.20 g/mol
• Exact Mass: 988.31
• IUPAC Name: 9-(2-sulfophenyl)-3-[2,4,6-trimethyl-3-(2-methylpentanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpentanoylamino)phenyl]iminoxanthene-2,7-disulfonic acid
• SMILES: CCCC(C)C(=O)Nc1c(C)cc(C)c(/N=c2\cc3oc4cc(Nc5c(C)cc(C)c(NC(=O)C(C)CCC)c5C)c(S(=O)(=O)O)cc4c(-c4ccccc4S(=O)(=O)O)c-3cc2S(=O)(=O)O)c1C
• InChI: InChI=1S/C49H56N4O12S3/c1-11-15-25(3)48(54)52-46-29(7)19-27(5)44(31(46)9)50-36-23-38-34(21-41(36)67(59,60)61)43(33-17-13-14-18-40(33)66(56,57)58)35-22-42(68(62,63)64)37(24-39(35)65-38)51-45-28(6)20-30(8)47(32(45)10)53-49(55)26(4)16-12-2/h13-14,17-26,50H,11-12,15-16H2,1-10H3,(H,52,54)(H,53,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/b51-37+
• InChIKey: HNWWQADMWJACQX-ROHRAICXSA-N
• XLogP: 10.52
• TPSA: 258.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	989.20
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 9-(2-sulfophenyl)-3-[2,4,6-trimethyl-3-(2-methylpentanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpentanoylamino)phenyl]iminoxanthene-2,7-disulfonic acid?

The IUPAC name of 9-(2-sulfophenyl)-3-[2,4,6-trimethyl-3-(2-methylpentanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpentanoylamino)phenyl]iminoxanthene-2,7-disulfonic acid (CID 135280338) is 9-(2-sulfophenyl)-3-[2,4,6-trimethyl-3-(2-methylpentanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpentanoylamino)phenyl]iminoxanthene-2,7-disulfonic acid.

What is the SMILES notation for 9-(2-sulfophenyl)-3-[2,4,6-trimethyl-3-(2-methylpentanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpentanoylamino)phenyl]iminoxanthene-2,7-disulfonic acid?

The canonical SMILES for 9-(2-sulfophenyl)-3-[2,4,6-trimethyl-3-(2-methylpentanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpentanoylamino)phenyl]iminoxanthene-2,7-disulfonic acid is CCCC(C)C(=O)Nc1c(C)cc(C)c(/N=c2\cc3oc4cc(Nc5c(C)cc(C)c(NC(=O)C(C)CCC)c5C)c(S(=O)(=O)O)cc4c(-c4ccccc4S(=O)(=O)O)c-3cc2S(=O)(=O)O)c1C.

What is the InChIKey of 9-(2-sulfophenyl)-3-[2,4,6-trimethyl-3-(2-methylpentanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpentanoylamino)phenyl]iminoxanthene-2,7-disulfonic acid?

The InChIKey is HNWWQADMWJACQX-ROHRAICXSA-N. The full InChI is InChI=1S/C49H56N4O12S3/c1-11-15-25(3)48(54)52-46-29(7)19-27(5)44(31(46)9)50-36-23-38-34(21-41(36)67(59,60)61)43(33-17-13-14-18-40(33)66(56,57)58)35-22-42(68(62,63)64)37(24-39(35)65-38)51-45-28(6)20-30(8)47(32(45)10)53-49(55)26(4)16-12-2/h13-14,17-26,50H,11-12,15-16H2,1-10H3,(H,52,54)(H,53,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/b51-37+.

What are the key properties of 9-(2-sulfophenyl)-3-[2,4,6-trimethyl-3-(2-methylpentanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpentanoylamino)phenyl]iminoxanthene-2,7-disulfonic acid?

9-(2-sulfophenyl)-3-[2,4,6-trimethyl-3-(2-methylpentanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpentanoylamino)phenyl]iminoxanthene-2,7-disulfonic acid has a molecular weight of 989.20 g/mol, XLogP of 10.52, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2-sulfophenyl)-3-[2,4,6-trimethyl-3-(2-methylpentanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpentanoylamino)phenyl]iminoxanthene-2,7-disulfonic acid is sourced from PubChem (CID 135280338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).