[9-[2-carboxy-5-[[6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C39H37N6O5S+ — CID 66887247

About [9-[2-carboxy-5-[[6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[2-carboxy-5-[[6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 66887247) has the molecular formula C39H37N6O5S+ and a molecular weight of 701.83 g/mol. Its IUPAC name is [9-[2-carboxy-5-[[6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [9-[2-carboxy-5-[[6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• PubChem CID: 66887247
• Molecular Formula: C39H37N6O5S+
• Molecular Weight: 701.83 g/mol
• Exact Mass: 701.25
• IUPAC Name: [9-[2-carboxy-5-[[6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• SMILES: CN(C)c1ccc2c(-c3cc(C(=O)NCCCCCC(=O)Nc4ccc5nc(C#N)sc5c4)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
• InChI: InChI=1S/C39H36N6O5S/c1-44(2)25-11-14-28-32(20-25)50-33-21-26(45(3)4)12-15-29(33)37(28)30-18-23(9-13-27(30)39(48)49)38(47)41-17-7-5-6-8-35(46)42-24-10-16-31-34(19-24)51-36(22-40)43-31/h9-16,18-21H,5-8,17H2,1-4H3,(H2-,41,42,46,47,48,49)/p+1
• InChIKey: RURSZULMNOSJBO-UHFFFAOYSA-O
• XLogP: 6.41
• TPSA: 151.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.83
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-[2-carboxy-5-[[6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The IUPAC name of [9-[2-carboxy-5-[[6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 66887247) is [9-[2-carboxy-5-[[6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

What is the SMILES notation for [9-[2-carboxy-5-[[6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The canonical SMILES for [9-[2-carboxy-5-[[6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3cc(C(=O)NCCCCCC(=O)Nc4ccc5nc(C#N)sc5c4)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.

What is the InChIKey of [9-[2-carboxy-5-[[6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The InChIKey is RURSZULMNOSJBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H36N6O5S/c1-44(2)25-11-14-28-32(20-25)50-33-21-26(45(3)4)12-15-29(33)37(28)30-18-23(9-13-27(30)39(48)49)38(47)41-17-7-5-6-8-35(46)42-24-10-16-31-34(19-24)51-36(22-40)43-31/h9-16,18-21H,5-8,17H2,1-4H3,(H2-,41,42,46,47,48,49)/p+1.

What are the key properties of [9-[2-carboxy-5-[[6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

[9-[2-carboxy-5-[[6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 701.83 g/mol, XLogP of 6.41, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[2-carboxy-5-[[6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 66887247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).