[9-[4-[3-[2-[2-[2-[8-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]-3-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C63H78ClN4O13S2+ — CID 158163410

About [9-[4-[3-[2-[2-[2-[8-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]-3-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-[4-[3-[2-[2-[2-[8-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]-3-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 158163410) has the molecular formula C63H78ClN4O13S2+ and a molecular weight of 1198.92 g/mol. Its IUPAC name is [9-[4-[3-[2-[2-[2-[8-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]-3-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [9-[4-[3-[2-[2-[2-[8-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]-3-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
• PubChem CID: 158163410
• Molecular Formula: C63H78ClN4O13S2+
• Molecular Weight: 1198.92 g/mol
• Exact Mass: 1197.47
• IUPAC Name: [9-[4-[3-[2-[2-[2-[8-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]-3-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
• SMILES: CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)CCCOCCOCCOCCOCCC(=O)CCCCCNC(=O)Cc4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(C)cc45)c(S(=O)(=O)O)c3)c3ccc(=[N+](CC)CC)cc-3oc2c1
• InChI: InChI=1S/C63H77ClN4O13S2/c1-7-66(8-2)49-22-24-52-57(41-49)81-58-42-50(67(9-3)10-4)23-25-53(58)62(52)47-19-27-59(60(40-47)83(74,75)76)82(72,73)38-14-30-77-32-34-79-36-37-80-35-33-78-31-28-51(69)15-12-11-13-29-65-61(70)43-54-45(6)68(56-26-16-44(5)39-55(54)56)63(71)46-17-20-48(64)21-18-46/h16-27,39-42H,7-15,28-38,43H2,1-6H3,(H-,65,70,74,75,76)/p+1
• InChIKey: FWNWGESJEHHVSR-UHFFFAOYSA-O
• XLogP: 10.13
• TPSA: 212.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.92
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[3-[2-[2-[2-[8-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]-3-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

The IUPAC name of [9-[4-[3-[2-[2-[2-[8-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]-3-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 158163410) is [9-[4-[3-[2-[2-[2-[8-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]-3-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

What is the SMILES notation for [9-[4-[3-[2-[2-[2-[8-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]-3-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

The canonical SMILES for [9-[4-[3-[2-[2-[2-[8-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]-3-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)CCCOCCOCCOCCOCCC(=O)CCCCCNC(=O)Cc4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(C)cc45)c(S(=O)(=O)O)c3)c3ccc(=[N+](CC)CC)cc-3oc2c1.

What is the InChIKey of [9-[4-[3-[2-[2-[2-[8-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]-3-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

The InChIKey is FWNWGESJEHHVSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H77ClN4O13S2/c1-7-66(8-2)49-22-24-52-57(41-49)81-58-42-50(67(9-3)10-4)23-25-53(58)62(52)47-19-27-59(60(40-47)83(74,75)76)82(72,73)38-14-30-77-32-34-79-36-37-80-35-33-78-31-28-51(69)15-12-11-13-29-65-61(70)43-54-45(6)68(56-26-16-44(5)39-55(54)56)63(71)46-17-20-48(64)21-18-46/h16-27,39-42H,7-15,28-38,43H2,1-6H3,(H-,65,70,74,75,76)/p+1.

What are the key properties of [9-[4-[3-[2-[2-[2-[8-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]-3-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

[9-[4-[3-[2-[2-[2-[8-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]-3-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 1198.92 g/mol, XLogP of 10.13, 33 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[4-[3-[2-[2-[2-[8-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]-3-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 158163410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).