(Z)-[9-(2-carboxyphenyl)-6-[methyl-[1,2,3,4-tetraacetyloxy-4-(2-oxopropoxy)butyl]amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium

C52H59N2O23+ — CID 21026755

About (Z)-[9-(2-carboxyphenyl)-6-[methyl-[1,2,3,4-tetraacetyloxy-4-(2-oxopropoxy)butyl]amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium

(Z)-[9-(2-carboxyphenyl)-6-[methyl-[1,2,3,4-tetraacetyloxy-4-(2-oxopropoxy)butyl]amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium (PubChem CID 21026755) has the molecular formula C52H59N2O23+ and a molecular weight of 1080.03 g/mol. Its IUPAC name is (Z)-[9-(2-carboxyphenyl)-6-[methyl-[1,2,3,4-tetraacetyloxy-4-(2-oxopropoxy)butyl]amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium.

Molecular Properties

• Compound Name: (Z)-[9-(2-carboxyphenyl)-6-[methyl-[1,2,3,4-tetraacetyloxy-4-(2-oxopropoxy)butyl]amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium
• PubChem CID: 21026755
• Molecular Formula: C52H59N2O23+
• Molecular Weight: 1080.03 g/mol
• Exact Mass: 1079.35
• IUPAC Name: (Z)-[9-(2-carboxyphenyl)-6-[methyl-[1,2,3,4-tetraacetyloxy-4-(2-oxopropoxy)butyl]amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium
• SMILES: CC(=O)COC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)N(C)c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+](\C)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)cc-3oc2c1
• InChI: InChI=1S/C52H58N2O23/c1-25(55)23-68-52(76-34(10)64)48(73-31(7)61)47(72-30(6)60)50(75-33(9)63)54(12)36-18-20-40-42(22-36)77-41-21-35(17-19-39(41)44(40)37-15-13-14-16-38(37)51(65)66)53(11)49(74-32(8)62)46(71-29(5)59)45(70-28(4)58)43(69-27(3)57)24-67-26(2)56/h13-22,43,45-50,52H,23-24H2,1-12H3/p+1
• InChIKey: DKKQGMKESRCUCP-UHFFFAOYSA-O
• XLogP: 3.24
• TPSA: 319.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.03
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 (Z)-[9-(2-carboxyphenyl)-6-[methyl-[1,2,3,4-tetraacetyloxy-4-(2-oxopropoxy)butyl]amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium?

The IUPAC name of (Z)-[9-(2-carboxyphenyl)-6-[methyl-[1,2,3,4-tetraacetyloxy-4-(2-oxopropoxy)butyl]amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium (CID 21026755) is (Z)-[9-(2-carboxyphenyl)-6-[methyl-[1,2,3,4-tetraacetyloxy-4-(2-oxopropoxy)butyl]amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium.

What is the SMILES notation for (Z)-[9-(2-carboxyphenyl)-6-[methyl-[1,2,3,4-tetraacetyloxy-4-(2-oxopropoxy)butyl]amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium?

The canonical SMILES for (Z)-[9-(2-carboxyphenyl)-6-[methyl-[1,2,3,4-tetraacetyloxy-4-(2-oxopropoxy)butyl]amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium is CC(=O)COC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)N(C)c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+](\C)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)cc-3oc2c1.

What is the InChIKey of (Z)-[9-(2-carboxyphenyl)-6-[methyl-[1,2,3,4-tetraacetyloxy-4-(2-oxopropoxy)butyl]amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium?

The InChIKey is DKKQGMKESRCUCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H58N2O23/c1-25(55)23-68-52(76-34(10)64)48(73-31(7)61)47(72-30(6)60)50(75-33(9)63)54(12)36-18-20-40-42(22-36)77-41-21-35(17-19-39(41)44(40)37-15-13-14-16-38(37)51(65)66)53(11)49(74-32(8)62)46(71-29(5)59)45(70-28(4)58)43(69-27(3)57)24-67-26(2)56/h13-22,43,45-50,52H,23-24H2,1-12H3/p+1.

What are the key properties of (Z)-[9-(2-carboxyphenyl)-6-[methyl-[1,2,3,4-tetraacetyloxy-4-(2-oxopropoxy)butyl]amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium?

(Z)-[9-(2-carboxyphenyl)-6-[methyl-[1,2,3,4-tetraacetyloxy-4-(2-oxopropoxy)butyl]amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium has a molecular weight of 1080.03 g/mol, XLogP of 3.24, 24 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-[9-(2-carboxyphenyl)-6-[methyl-[1,2,3,4-tetraacetyloxy-4-(2-oxopropoxy)butyl]amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium is sourced from PubChem (CID 21026755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).