[9-[2-carboxy-4-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C58H63FN11O10S+ — CID 10463953

About [9-[2-carboxy-4-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[2-carboxy-4-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 10463953) has the molecular formula C58H63FN11O10S+ and a molecular weight of 1125.27 g/mol. Its IUPAC name is [9-[2-carboxy-4-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [9-[2-carboxy-4-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• PubChem CID: 10463953
• Molecular Formula: C58H63FN11O10S+
• Molecular Weight: 1125.27 g/mol
• Exact Mass: 1124.45
• IUPAC Name: [9-[2-carboxy-4-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• SMILES: CN(C)c1ccc2c(-c3ccc(C(=O)NCCOCCOCCNC(=O)c4ccc(CNc5nc(NCCNC(=O)c6ccc(S(=O)(=O)F)cc6)nc6c5ncn6C5CCCC5)cc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
• InChI: InChI=1S/C58H62FN11O10S/c1-68(2)41-16-21-45-48(32-41)80-49-33-42(69(3)4)17-22-46(49)50(45)44-20-15-39(31-47(44)57(74)75)56(73)62-26-28-79-30-29-78-27-25-61-55(72)37-11-9-36(10-12-37)34-64-52-51-53(70(35-65-51)40-7-5-6-8-40)67-58(66-52)63-24-23-60-54(71)38-13-18-43(19-14-38)81(59,76)77/h9-22,31-33,35,40H,5-8,23-30,34H2,1-4H3,(H5-,60,61,62,63,64,66,67,71,72,73,74,75)/p+1
• InChIKey: HRVYVSMSHCMKRQ-UHFFFAOYSA-O
• XLogP: 6.56
• TPSA: 264.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1125.27
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-4-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The IUPAC name of [9-[2-carboxy-4-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 10463953) is [9-[2-carboxy-4-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

What is the SMILES notation for [9-[2-carboxy-4-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The canonical SMILES for [9-[2-carboxy-4-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3ccc(C(=O)NCCOCCOCCNC(=O)c4ccc(CNc5nc(NCCNC(=O)c6ccc(S(=O)(=O)F)cc6)nc6c5ncn6C5CCCC5)cc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.

What is the InChIKey of [9-[2-carboxy-4-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The InChIKey is HRVYVSMSHCMKRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H62FN11O10S/c1-68(2)41-16-21-45-48(32-41)80-49-33-42(69(3)4)17-22-46(49)50(45)44-20-15-39(31-47(44)57(74)75)56(73)62-26-28-79-30-29-78-27-25-61-55(72)37-11-9-36(10-12-37)34-64-52-51-53(70(35-65-51)40-7-5-6-8-40)67-58(66-52)63-24-23-60-54(71)38-13-18-43(19-14-38)81(59,76)77/h9-22,31-33,35,40H,5-8,23-30,34H2,1-4H3,(H5-,60,61,62,63,64,66,67,71,72,73,74,75)/p+1.

What are the key properties of [9-[2-carboxy-4-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

[9-[2-carboxy-4-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 1125.27 g/mol, XLogP of 6.56, 24 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[2-carboxy-4-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 10463953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).