[10-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]-7-(ethylamino)-3,6-dimethyl-9H-anthracen-2-ylidene]-ethylazanium;10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium

C81H97N2O6P+2 — CID 161050358

IUPAC[10-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]-7-(ethylamino)-3,6-dimethyl-9H-anthracen-2-ylidene]-ethylazanium;10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium
SMILESCC1=C(C)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=CC1=O.CCNc1cc2c(cc1C)C(c1ccccc1C(=O)OCCCCCCCCCCC1=CC(=O)C(C)=C(C)C1=O)=C1C=C(C)/C(=[NH+]/CC)C=C1C2
InChIInChI=1S/C45H54N2O4.C36H42O2P/c1-7-46-40-26-34-25-35-27-41(47-8-2)30(4)24-39(35)43(38(34)23-29(40)3)36-20-16-17-21-37(36)45(50)51-22-18-14-12-10-9-11-13-15-19-33-28-42(48)31(5)32(6)44(33)49;1-29-30(2)36(38)31(28-35(29)37)20-12-7-5-3-4-6-8-19-27-39(32-21-13-9-14-22-32,33-23-15-10-16-24-33)34-25-17-11-18-26-34/h16-17,20-21,23-24,26-28,46H,7-15,18-19,22,25H2,1-6H3;9-11,13-18,21-26,28H,3-8,12,19-20,27H2,1-2H3/q;+1/p+1/b47-41+;
InChIKeyUCBBIQADHIGPTF-HVCJBQGOSA-O
MW1225.65 g/mol
LogP16.20
Rot. Bonds30

About [10-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]-7-(ethylamino)-3,6-dimethyl-9H-anthracen-2-ylidene]-ethylazanium;10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium

[10-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]-7-(ethylamino)-3,6-dimethyl-9H-anthracen-2-ylidene]-ethylazanium;10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium (PubChem CID 161050358) has the molecular formula C81H97N2O6P+2 and a molecular weight of 1225.65 g/mol. Its IUPAC name is [10-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]-7-(ethylamino)-3,6-dimethyl-9H-anthracen-2-ylidene]-ethylazanium;10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium.

Molecular Properties

Compound Name[10-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]-7-(ethylamino)-3,6-dimethyl-9H-anthracen-2-ylidene]-ethylazanium;10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium
PubChem CID161050358
Molecular FormulaC81H97N2O6P+2
Molecular Weight1225.65 g/mol
Exact Mass1224.71
IUPAC Name[10-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]-7-(ethylamino)-3,6-dimethyl-9H-anthracen-2-ylidene]-ethylazanium;10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium
SMILESCC1=C(C)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=CC1=O.CCNc1cc2c(cc1C)C(c1ccccc1C(=O)OCCCCCCCCCCC1=CC(=O)C(C)=C(C)C1=O)=C1C=C(C)/C(=[NH+]/CC)C=C1C2
InChIInChI=1S/C45H54N2O4.C36H42O2P/c1-7-46-40-26-34-25-35-27-41(47-8-2)30(4)24-39(35)43(38(34)23-29(40)3)36-20-16-17-21-37(36)45(50)51-22-18-14-12-10-9-11-13-15-19-33-28-42(48)31(5)32(6)44(33)49;1-29-30(2)36(38)31(28-35(29)37)20-12-7-5-3-4-6-8-19-27-39(32-21-13-9-14-22-32,33-23-15-10-16-24-33)34-25-17-11-18-26-34/h16-17,20-21,23-24,26-28,46H,7-15,18-19,22,25H2,1-6H3;9-11,13-18,21-26,28H,3-8,12,19-20,27H2,1-2H3/q;+1/p+1/b47-41+;
InChIKeyUCBBIQADHIGPTF-HVCJBQGOSA-O
XLogP16.20
TPSA120.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.65
LogP ≤ 516.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [10-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]-7-(ethylamino)-3,6-dimethyl-9H-anthracen-2-ylidene]-ethylazanium;10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium with MolForge

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Related Compounds

decyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate
CID 129117620
[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yl]-ethylazanium
CID 90981215
[6-(diethylamino)-9-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71476811
10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl 2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidenexanthen-9-yl]benzoate;7-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate;methane
CID 161477125
6-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium bromide
CID 71461141
14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium
CID 155565859
14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium bromide
CID 155565858
3-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyacetyl]oxypropyl-triphenylphosphanium
CID 71452155
9-acetyloxynonyl(triphenyl)phosphanium bromide
CID 11092632
4-[[2-[7-(ethylamino)-3-ethylimino-2,5,5,8-tetramethylbenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid
CID 153280586
[6-(ethylamino)-6-oxohexyl]-triphenylphosphanium
CID 118603839
octyl 10-oxo-9H-thioxanthene-1-carboxylate
CID 70487193

Frequently Asked Questions

What is the IUPAC name of [10-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]-7-(ethylamino)-3,6-dimethyl-9H-anthracen-2-ylidene]-ethylazanium;10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium?
The IUPAC name of [10-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]-7-(ethylamino)-3,6-dimethyl-9H-anthracen-2-ylidene]-ethylazanium;10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium (CID 161050358) is [10-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]-7-(ethylamino)-3,6-dimethyl-9H-anthracen-2-ylidene]-ethylazanium;10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium.
What is the SMILES notation for [10-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]-7-(ethylamino)-3,6-dimethyl-9H-anthracen-2-ylidene]-ethylazanium;10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium?
The canonical SMILES for [10-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]-7-(ethylamino)-3,6-dimethyl-9H-anthracen-2-ylidene]-ethylazanium;10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium is CC1=C(C)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=CC1=O.CCNc1cc2c(cc1C)C(c1ccccc1C(=O)OCCCCCCCCCCC1=CC(=O)C(C)=C(C)C1=O)=C1C=C(C)/C(=[NH+]/CC)C=C1C2.
What is the InChIKey of [10-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]-7-(ethylamino)-3,6-dimethyl-9H-anthracen-2-ylidene]-ethylazanium;10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium?
The InChIKey is UCBBIQADHIGPTF-HVCJBQGOSA-O. The full InChI is InChI=1S/C45H54N2O4.C36H42O2P/c1-7-46-40-26-34-25-35-27-41(47-8-2)30(4)24-39(35)43(38(34)23-29(40)3)36-20-16-17-21-37(36)45(50)51-22-18-14-12-10-9-11-13-15-19-33-28-42(48)31(5)32(6)44(33)49;1-29-30(2)36(38)31(28-35(29)37)20-12-7-5-3-4-6-8-19-27-39(32-21-13-9-14-22-32,33-23-15-10-16-24-33)34-25-17-11-18-26-34/h16-17,20-21,23-24,26-28,46H,7-15,18-19,22,25H2,1-6H3;9-11,13-18,21-26,28H,3-8,12,19-20,27H2,1-2H3/q;+1/p+1/b47-41+;.
What are the key properties of [10-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]-7-(ethylamino)-3,6-dimethyl-9H-anthracen-2-ylidene]-ethylazanium;10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium?
[10-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]-7-(ethylamino)-3,6-dimethyl-9H-anthracen-2-ylidene]-ethylazanium;10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium has a molecular weight of 1225.65 g/mol, XLogP of 16.20, 30 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]-7-(ethylamino)-3,6-dimethyl-9H-anthracen-2-ylidene]-ethylazanium;10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium is sourced from PubChem (CID 161050358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).