[9-[4-(benzylcarbamoyl)-2-carboxyphenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium;bis(2,5-dioxopyrrolidin-1-yl) carbonate;carbon dioxide;[9-[2-carboxy-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylcarbamoyl]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium

C79H71N9O21+2 — CID 158596003

IUPAC[9-[4-(benzylcarbamoyl)-2-carboxyphenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium;bis(2,5-dioxopyrrolidin-1-yl) carbonate;carbon dioxide;[9-[2-carboxy-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylcarbamoyl]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium
SMILESCNCc1ccc2c(-c3ccc(C(=O)NCc4ccc(C(=O)ON5C(=O)CCC5=O)cc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.CNCc1ccc2c(-c3ccc(C(=O)NCc4ccccc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.O=C=O
InChIInChI=1S/C37H32N4O8.C32H29N3O4.C9H8N2O7.CO2/c1-38-19-22-6-11-27-30(16-22)48-31-18-25(40(2)3)10-13-28(31)34(27)26-12-9-24(17-29(26)36(45)46)35(44)39-20-21-4-7-23(8-5-21)37(47)49-41-32(42)14-15-33(41)43;1-33-18-21-9-12-25-28(15-21)39-29-17-23(35(2)3)11-14-26(29)30(25)24-13-10-22(16-27(24)32(37)38)31(36)34-19-20-7-5-4-6-8-20;12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15;2-1-3/h4-13,16-18,38H,14-15,19-20H2,1-3H3,(H-,39,44,45,46);4-17,33H,18-19H2,1-3H3,(H-,34,36,37,38);1-4H2;/p+2
InChIKeyHVAMNTQHEBQAFP-UHFFFAOYSA-P
MW1482.48 g/mol
LogP7.07
Rot. Bonds18

About [9-[4-(benzylcarbamoyl)-2-carboxyphenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium;bis(2,5-dioxopyrrolidin-1-yl) carbonate;carbon dioxide;[9-[2-carboxy-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylcarbamoyl]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium

[9-[4-(benzylcarbamoyl)-2-carboxyphenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium;bis(2,5-dioxopyrrolidin-1-yl) carbonate;carbon dioxide;[9-[2-carboxy-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylcarbamoyl]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium (PubChem CID 158596003) has the molecular formula C79H71N9O21+2 and a molecular weight of 1482.48 g/mol. Its IUPAC name is [9-[4-(benzylcarbamoyl)-2-carboxyphenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium;bis(2,5-dioxopyrrolidin-1-yl) carbonate;carbon dioxide;[9-[2-carboxy-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylcarbamoyl]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[4-(benzylcarbamoyl)-2-carboxyphenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium;bis(2,5-dioxopyrrolidin-1-yl) carbonate;carbon dioxide;[9-[2-carboxy-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylcarbamoyl]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium
PubChem CID158596003
Molecular FormulaC79H71N9O21+2
Molecular Weight1482.48 g/mol
Exact Mass1481.48
IUPAC Name[9-[4-(benzylcarbamoyl)-2-carboxyphenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium;bis(2,5-dioxopyrrolidin-1-yl) carbonate;carbon dioxide;[9-[2-carboxy-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylcarbamoyl]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium
SMILESCNCc1ccc2c(-c3ccc(C(=O)NCc4ccc(C(=O)ON5C(=O)CCC5=O)cc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.CNCc1ccc2c(-c3ccc(C(=O)NCc4ccccc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.O=C=O
InChIInChI=1S/C37H32N4O8.C32H29N3O4.C9H8N2O7.CO2/c1-38-19-22-6-11-27-30(16-22)48-31-18-25(40(2)3)10-13-28(31)34(27)26-12-9-24(17-29(26)36(45)46)35(44)39-20-21-4-7-23(8-5-21)37(47)49-41-32(42)14-15-33(41)43;1-33-18-21-9-12-25-28(15-21)39-29-17-23(35(2)3)11-14-26(29)30(25)24-13-10-22(16-27(24)32(37)38)31(36)34-19-20-7-5-4-6-8-20;12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15;2-1-3/h4-13,16-18,38H,14-15,19-20H2,1-3H3,(H-,39,44,45,46);4-17,33H,18-19H2,1-3H3,(H-,34,36,37,38);1-4H2;/p+2
InChIKeyHVAMNTQHEBQAFP-UHFFFAOYSA-P
XLogP7.07
TPSA397.27 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001482.48
LogP ≤ 57.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-[4-(benzylcarbamoyl)-2-carboxyphenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium;bis(2,5-dioxopyrrolidin-1-yl) carbonate;carbon dioxide;[9-[2-carboxy-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylcarbamoyl]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[4-(benzylcarbamoyl)-2-carboxyphenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium;bis(2,5-dioxopyrrolidin-1-yl) carbonate;carbon dioxide;[9-[2-carboxy-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylcarbamoyl]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium (CID 158596003) is [9-[4-(benzylcarbamoyl)-2-carboxyphenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium;bis(2,5-dioxopyrrolidin-1-yl) carbonate;carbon dioxide;[9-[2-carboxy-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylcarbamoyl]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[4-(benzylcarbamoyl)-2-carboxyphenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium;bis(2,5-dioxopyrrolidin-1-yl) carbonate;carbon dioxide;[9-[2-carboxy-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylcarbamoyl]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[4-(benzylcarbamoyl)-2-carboxyphenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium;bis(2,5-dioxopyrrolidin-1-yl) carbonate;carbon dioxide;[9-[2-carboxy-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylcarbamoyl]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium is CNCc1ccc2c(-c3ccc(C(=O)NCc4ccc(C(=O)ON5C(=O)CCC5=O)cc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.CNCc1ccc2c(-c3ccc(C(=O)NCc4ccccc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.O=C=O.
What is the InChIKey of [9-[4-(benzylcarbamoyl)-2-carboxyphenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium;bis(2,5-dioxopyrrolidin-1-yl) carbonate;carbon dioxide;[9-[2-carboxy-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylcarbamoyl]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is HVAMNTQHEBQAFP-UHFFFAOYSA-P. The full InChI is InChI=1S/C37H32N4O8.C32H29N3O4.C9H8N2O7.CO2/c1-38-19-22-6-11-27-30(16-22)48-31-18-25(40(2)3)10-13-28(31)34(27)26-12-9-24(17-29(26)36(45)46)35(44)39-20-21-4-7-23(8-5-21)37(47)49-41-32(42)14-15-33(41)43;1-33-18-21-9-12-25-28(15-21)39-29-17-23(35(2)3)11-14-26(29)30(25)24-13-10-22(16-27(24)32(37)38)31(36)34-19-20-7-5-4-6-8-20;12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15;2-1-3/h4-13,16-18,38H,14-15,19-20H2,1-3H3,(H-,39,44,45,46);4-17,33H,18-19H2,1-3H3,(H-,34,36,37,38);1-4H2;/p+2.
What are the key properties of [9-[4-(benzylcarbamoyl)-2-carboxyphenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium;bis(2,5-dioxopyrrolidin-1-yl) carbonate;carbon dioxide;[9-[2-carboxy-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylcarbamoyl]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium?
[9-[4-(benzylcarbamoyl)-2-carboxyphenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium;bis(2,5-dioxopyrrolidin-1-yl) carbonate;carbon dioxide;[9-[2-carboxy-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylcarbamoyl]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 1482.48 g/mol, XLogP of 7.07, 18 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-(benzylcarbamoyl)-2-carboxyphenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium;bis(2,5-dioxopyrrolidin-1-yl) carbonate;carbon dioxide;[9-[2-carboxy-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylcarbamoyl]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 158596003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).