[9-[4-[2-[2-[2-[2-[3-[[6-[4-[4-(2,3-dihydro-1H-inden-2-ylamino)quinazolin-2-yl]anilino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-formyloxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C65H73N8O10+ — CID 138106771

About [9-[4-[2-[2-[2-[2-[3-[[6-[4-[4-(2,3-dihydro-1H-inden-2-ylamino)quinazolin-2-yl]anilino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-formyloxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[4-[2-[2-[2-[2-[3-[[6-[4-[4-(2,3-dihydro-1H-inden-2-ylamino)quinazolin-2-yl]anilino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-formyloxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 138106771) has the molecular formula C65H73N8O10+ and a molecular weight of 1126.34 g/mol. Its IUPAC name is [9-[4-[2-[2-[2-[2-[3-[[6-[4-[4-(2,3-dihydro-1H-inden-2-ylamino)quinazolin-2-yl]anilino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-formyloxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [9-[4-[2-[2-[2-[2-[3-[[6-[4-[4-(2,3-dihydro-1H-inden-2-ylamino)quinazolin-2-yl]anilino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-formyloxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• PubChem CID: 138106771
• Molecular Formula: C65H73N8O10+
• Molecular Weight: 1126.34 g/mol
• Exact Mass: 1125.54
• IUPAC Name: [9-[4-[2-[2-[2-[2-[3-[[6-[4-[4-(2,3-dihydro-1H-inden-2-ylamino)quinazolin-2-yl]anilino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-formyloxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• SMILES: CN(C)c1ccc2c(-c3ccc(C(=O)NCCOCCOCCOCCOCCC(=O)NCCCCCC(=O)Nc4ccc(-c5nc(NC6Cc7ccccc7C6)c6ccccc6n5)cc4)cc3OC=O)c3ccc(=[N+](C)C)cc-3oc2c1
• InChI: InChI=1S/C65H72N8O10/c1-72(2)50-22-25-54-58(41-50)83-59-42-51(73(3)4)23-26-55(59)62(54)53-24-19-47(40-57(53)82-43-74)65(77)67-29-31-79-33-35-81-37-36-80-34-32-78-30-27-60(75)66-28-11-5-6-16-61(76)68-48-20-17-44(18-21-48)63-70-56-15-10-9-14-52(56)64(71-63)69-49-38-45-12-7-8-13-46(45)39-49/h7-10,12-15,17-26,40-43,49H,5-6,11,16,27-39H2,1-4H3,(H3-,66,67,68,69,70,71,75,76,77)/p+1
• InChIKey: VIPLIVNKNZODIT-UHFFFAOYSA-O
• XLogP: 8.53
• TPSA: 207.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.34
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[4-[2-[2-[2-[2-[3-[[6-[4-[4-(2,3-dihydro-1H-inden-2-ylamino)quinazolin-2-yl]anilino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-formyloxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The IUPAC name of [9-[4-[2-[2-[2-[2-[3-[[6-[4-[4-(2,3-dihydro-1H-inden-2-ylamino)quinazolin-2-yl]anilino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-formyloxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 138106771) is [9-[4-[2-[2-[2-[2-[3-[[6-[4-[4-(2,3-dihydro-1H-inden-2-ylamino)quinazolin-2-yl]anilino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-formyloxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

What is the SMILES notation for [9-[4-[2-[2-[2-[2-[3-[[6-[4-[4-(2,3-dihydro-1H-inden-2-ylamino)quinazolin-2-yl]anilino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-formyloxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The canonical SMILES for [9-[4-[2-[2-[2-[2-[3-[[6-[4-[4-(2,3-dihydro-1H-inden-2-ylamino)quinazolin-2-yl]anilino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-formyloxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3ccc(C(=O)NCCOCCOCCOCCOCCC(=O)NCCCCCC(=O)Nc4ccc(-c5nc(NC6Cc7ccccc7C6)c6ccccc6n5)cc4)cc3OC=O)c3ccc(=[N+](C)C)cc-3oc2c1.

What is the InChIKey of [9-[4-[2-[2-[2-[2-[3-[[6-[4-[4-(2,3-dihydro-1H-inden-2-ylamino)quinazolin-2-yl]anilino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-formyloxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The InChIKey is VIPLIVNKNZODIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C65H72N8O10/c1-72(2)50-22-25-54-58(41-50)83-59-42-51(73(3)4)23-26-55(59)62(54)53-24-19-47(40-57(53)82-43-74)65(77)67-29-31-79-33-35-81-37-36-80-34-32-78-30-27-60(75)66-28-11-5-6-16-61(76)68-48-20-17-44(18-21-48)63-70-56-15-10-9-14-52(56)64(71-63)69-49-38-45-12-7-8-13-46(45)39-49/h7-10,12-15,17-26,40-43,49H,5-6,11,16,27-39H2,1-4H3,(H3-,66,67,68,69,70,71,75,76,77)/p+1.

What are the key properties of [9-[4-[2-[2-[2-[2-[3-[[6-[4-[4-(2,3-dihydro-1H-inden-2-ylamino)quinazolin-2-yl]anilino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-formyloxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

[9-[4-[2-[2-[2-[2-[3-[[6-[4-[4-(2,3-dihydro-1H-inden-2-ylamino)quinazolin-2-yl]anilino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-formyloxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 1126.34 g/mol, XLogP of 8.53, 30 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[4-[2-[2-[2-[2-[3-[[6-[4-[4-(2,3-dihydro-1H-inden-2-ylamino)quinazolin-2-yl]anilino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-formyloxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 138106771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).