[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;(3E)-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate

C55H52N8O11S — CID 11979409

IUPAC[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;(3E)-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
SMILESCCNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3ccccc3C(=O)OCC)c2cc1C.COc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1NC(=O)Nc1ccc(N/N=C2\C=CC(=O)C(C(=O)[O-])=C2)cc1
InChIInChI=1S/C28H30N2O3.C27H22N6O8S/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;1-41-25-15-20(33-31-18-3-2-4-21(13-18)42(38,39)40)9-11-23(25)29-27(37)28-16-5-7-17(8-6-16)30-32-19-10-12-24(34)22(14-19)26(35)36/h9-16,29H,6-8H2,1-5H3;2-15,30H,1H3,(H,35,36)(H2,28,29,37)(H,38,39,40)/b30-24+;32-19+,33-31+
InChIKeyOBAYIUFDYPDPPP-YEYYHSDRSA-N
MW1033.13 g/mol
LogP8.02
Rot. Bonds15

About [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;(3E)-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate

[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;(3E)-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 11979409) has the molecular formula C55H52N8O11S and a molecular weight of 1033.13 g/mol. Its IUPAC name is [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;(3E)-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Name[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;(3E)-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
PubChem CID11979409
Molecular FormulaC55H52N8O11S
Molecular Weight1033.13 g/mol
Exact Mass1032.35
IUPAC Name[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;(3E)-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
SMILESCCNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3ccccc3C(=O)OCC)c2cc1C.COc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1NC(=O)Nc1ccc(N/N=C2\C=CC(=O)C(C(=O)[O-])=C2)cc1
InChIInChI=1S/C28H30N2O3.C27H22N6O8S/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;1-41-25-15-20(33-31-18-3-2-4-21(13-18)42(38,39)40)9-11-23(25)29-27(37)28-16-5-7-17(8-6-16)30-32-19-10-12-24(34)22(14-19)26(35)36/h9-16,29H,6-8H2,1-5H3;2-15,30H,1H3,(H,35,36)(H2,28,29,37)(H,38,39,40)/b30-24+;32-19+,33-31+
InChIKeyOBAYIUFDYPDPPP-YEYYHSDRSA-N
XLogP8.02
TPSA276.48 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001033.13
LogP ≤ 58.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;(3E)-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;(3E)-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;(3E)-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate (CID 11979409) is [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;(3E)-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;(3E)-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;(3E)-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate is CCNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3ccccc3C(=O)OCC)c2cc1C.COc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1NC(=O)Nc1ccc(N/N=C2\C=CC(=O)C(C(=O)[O-])=C2)cc1.
What is the InChIKey of [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;(3E)-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is OBAYIUFDYPDPPP-YEYYHSDRSA-N. The full InChI is InChI=1S/C28H30N2O3.C27H22N6O8S/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;1-41-25-15-20(33-31-18-3-2-4-21(13-18)42(38,39)40)9-11-23(25)29-27(37)28-16-5-7-17(8-6-16)30-32-19-10-12-24(34)22(14-19)26(35)36/h9-16,29H,6-8H2,1-5H3;2-15,30H,1H3,(H,35,36)(H2,28,29,37)(H,38,39,40)/b30-24+;32-19+,33-31+.
What are the key properties of [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;(3E)-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;(3E)-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 1033.13 g/mol, XLogP of 8.02, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;(3E)-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 11979409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).