[9-[4-[2-[2-[2-[2-[4-[[[4-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C59H72N9O12S2+ — CID 24951288

About [9-[4-[2-[2-[2-[2-[4-[[[4-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-[4-[2-[2-[2-[2-[4-[[[4-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 24951288) has the molecular formula C59H72N9O12S2+ and a molecular weight of 1163.41 g/mol. Its IUPAC name is [9-[4-[2-[2-[2-[2-[4-[[[4-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [9-[4-[2-[2-[2-[2-[4-[[[4-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
• PubChem CID: 24951288
• Molecular Formula: C59H72N9O12S2+
• Molecular Weight: 1163.41 g/mol
• Exact Mass: 1162.47
• IUPAC Name: [9-[4-[2-[2-[2-[2-[4-[[[4-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
• SMILES: CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCOCCOCCOCCn4cc(CNC(=O)CCC(=O)NC5CCCN(C(=O)c6ccccc6)c6ccccc65)nn4)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1
• InChI: InChI=1S/C59H71N9O12S2/c1-5-65(6-2)44-20-23-48-53(37-44)80-54-38-45(66(7-3)8-4)21-24-49(54)58(48)50-25-22-46(39-55(50)82(74,75)76)81(72,73)61-28-31-77-33-35-79-36-34-78-32-30-67-41-43(63-64-67)40-60-56(69)26-27-57(70)62-51-18-14-29-68(52-19-13-12-17-47(51)52)59(71)42-15-10-9-11-16-42/h9-13,15-17,19-25,37-39,41,51,61H,5-8,14,18,26-36,40H2,1-4H3,(H2-,60,62,69,70,74,75,76)/p+1
• InChIKey: OIFBGVSASBKGEH-UHFFFAOYSA-O
• XLogP: 6.42
• TPSA: 256.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.41
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[4-[2-[2-[2-[2-[4-[[[4-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

The IUPAC name of [9-[4-[2-[2-[2-[2-[4-[[[4-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 24951288) is [9-[4-[2-[2-[2-[2-[4-[[[4-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

What is the SMILES notation for [9-[4-[2-[2-[2-[2-[4-[[[4-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

The canonical SMILES for [9-[4-[2-[2-[2-[2-[4-[[[4-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCOCCOCCOCCn4cc(CNC(=O)CCC(=O)NC5CCCN(C(=O)c6ccccc6)c6ccccc65)nn4)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.

What is the InChIKey of [9-[4-[2-[2-[2-[2-[4-[[[4-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

The InChIKey is OIFBGVSASBKGEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H71N9O12S2/c1-5-65(6-2)44-20-23-48-53(37-44)80-54-38-45(66(7-3)8-4)21-24-49(54)58(48)50-25-22-46(39-55(50)82(74,75)76)81(72,73)61-28-31-77-33-35-79-36-34-78-32-30-67-41-43(63-64-67)40-60-56(69)26-27-57(70)62-51-18-14-29-68(52-19-13-12-17-47(51)52)59(71)42-15-10-9-11-16-42/h9-13,15-17,19-25,37-39,41,51,61H,5-8,14,18,26-36,40H2,1-4H3,(H2-,60,62,69,70,74,75,76)/p+1.

What are the key properties of [9-[4-[2-[2-[2-[2-[4-[[[4-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

[9-[4-[2-[2-[2-[2-[4-[[[4-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 1163.41 g/mol, XLogP of 6.42, 28 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[4-[2-[2-[2-[2-[4-[[[4-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 24951288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).