[9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C50H66N5O15+ — CID 118288647

About [9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 118288647) has the molecular formula C50H66N5O15+ and a molecular weight of 977.10 g/mol. Its IUPAC name is [9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• PubChem CID: 118288647
• Molecular Formula: C50H66N5O15+
• Molecular Weight: 977.10 g/mol
• Exact Mass: 976.45
• IUPAC Name: [9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• SMILES: CCN(CCCC(=O)NCCCCC(C(=O)OCOC(C)=O)N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c1cc(OC)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1C
• InChI: InChI=1S/C50H65N5O15/c1-11-54(42-26-43(63-10)40(23-32(42)2)49-38-19-17-36(52(6)7)24-44(38)70-45-25-37(53(8)9)18-20-39(45)49)22-14-16-46(59)51-21-13-12-15-41(50(62)69-31-66-35(5)58)55(27-47(60)67-29-64-33(3)56)28-48(61)68-30-65-34(4)57/h17-20,23-26,41H,11-16,21-22,27-31H2,1-10H3/p+1
• InChIKey: OHUJUOVTRPWWSB-UHFFFAOYSA-O
• XLogP: 4.37
• TPSA: 222.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.10
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The IUPAC name of [9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 118288647) is [9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

What is the SMILES notation for [9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The canonical SMILES for [9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CCN(CCCC(=O)NCCCCC(C(=O)OCOC(C)=O)N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c1cc(OC)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1C.

What is the InChIKey of [9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The InChIKey is OHUJUOVTRPWWSB-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H65N5O15/c1-11-54(42-26-43(63-10)40(23-32(42)2)49-38-19-17-36(52(6)7)24-44(38)70-45-25-37(53(8)9)18-20-39(45)49)22-14-16-46(59)51-21-13-12-15-41(50(62)69-31-66-35(5)58)55(27-47(60)67-29-64-33(3)56)28-48(61)68-30-65-34(4)57/h17-20,23-26,41H,11-16,21-22,27-31H2,1-10H3/p+1.

What are the key properties of [9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

[9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 977.10 g/mol, XLogP of 4.37, 26 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 118288647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).