2-(cyclohexylcarbamoyloxy)ethyl-[4-[3-[4-[N-[2-(cyclohexylcarbamoyloxy)ethyl]-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium

C50H59N4O6+ — CID 142298227

IUPAC2-(cyclohexylcarbamoyloxy)ethyl-[4-[3-[4-[N-[2-(cyclohexylcarbamoyloxy)ethyl]-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium
SMILESCc1ccc(N(CCOC(=O)NC2CCCCC2)c2ccc(C3=C(O)C(=C4C=CC(=[N+](CCOC(=O)NC5CCCCC5)c5ccc(C)cc5C)C=C4)C3=O)cc2)c(C)c1
InChIInChI=1S/C50H58N4O6/c1-33-15-25-43(35(3)31-33)53(27-29-59-49(57)51-39-11-7-5-8-12-39)41-21-17-37(18-22-41)45-47(55)46(48(45)56)38-19-23-42(24-20-38)54(44-26-16-34(2)32-36(44)4)28-30-60-50(58)52-40-13-9-6-10-14-40/h15-26,31-32,39-40H,5-14,27-30H2,1-4H3,(H2-,51,52,55,56,57,58)/p+1
InChIKeyIWVRIOOMBVEUQK-UHFFFAOYSA-O
MW812.04 g/mol
LogP10.24
Rot. Bonds12

About 2-(cyclohexylcarbamoyloxy)ethyl-[4-[3-[4-[N-[2-(cyclohexylcarbamoyloxy)ethyl]-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium

2-(cyclohexylcarbamoyloxy)ethyl-[4-[3-[4-[N-[2-(cyclohexylcarbamoyloxy)ethyl]-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium (PubChem CID 142298227) has the molecular formula C50H59N4O6+ and a molecular weight of 812.04 g/mol. Its IUPAC name is 2-(cyclohexylcarbamoyloxy)ethyl-[4-[3-[4-[N-[2-(cyclohexylcarbamoyloxy)ethyl]-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium.

Molecular Properties

Compound Name2-(cyclohexylcarbamoyloxy)ethyl-[4-[3-[4-[N-[2-(cyclohexylcarbamoyloxy)ethyl]-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium
PubChem CID142298227
Molecular FormulaC50H59N4O6+
Molecular Weight812.04 g/mol
Exact Mass811.44
IUPAC Name2-(cyclohexylcarbamoyloxy)ethyl-[4-[3-[4-[N-[2-(cyclohexylcarbamoyloxy)ethyl]-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium
SMILESCc1ccc(N(CCOC(=O)NC2CCCCC2)c2ccc(C3=C(O)C(=C4C=CC(=[N+](CCOC(=O)NC5CCCCC5)c5ccc(C)cc5C)C=C4)C3=O)cc2)c(C)c1
InChIInChI=1S/C50H58N4O6/c1-33-15-25-43(35(3)31-33)53(27-29-59-49(57)51-39-11-7-5-8-12-39)41-21-17-37(18-22-41)45-47(55)46(48(45)56)38-19-23-42(24-20-38)54(44-26-16-34(2)32-36(44)4)28-30-60-50(58)52-40-13-9-6-10-14-40/h15-26,31-32,39-40H,5-14,27-30H2,1-4H3,(H2-,51,52,55,56,57,58)/p+1
InChIKeyIWVRIOOMBVEUQK-UHFFFAOYSA-O
XLogP10.24
TPSA120.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.04
LogP ≤ 510.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-[3-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)butyl]anilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)butyl]azanium
CID 153489614
2-[4-[2,4-dimethyl-N-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate
CID 142298211
(2,4-dimethylphenyl)-(2-ethylhexyl)-[4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 134386028
4-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-hydroxycyclobut-2-en-1-one
CID 147355520
2-[4-[2,4-dimethyl-N-[(3-methylphenyl)methyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone
CID 158743580
4-(4-methylphenyl)butyl N-cyclohexylcarbamate
CID 90359705
N-cycloheptyl-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 1322609
2-[4-[2,4-dimethyl-N-(4-methylpentyl)anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-(4-methylpentyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;bis(4-[4-[(2,4-dimethylphenyl)-(2-ethylhexyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate);3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;methane;bis(3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone)
CID 158006735
(2,4-dimethylphenyl)-(2-ethylhexyl)-[(4Z)-4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]azanium
CID 129085988
2-(cycloheptylamino)-1-(2,5-dimethylphenyl)ethanone
CID 82121333
N-cyclohexyl-2-(2,4-dimethylphenyl)acetamide
CID 56922648
N-cyclohexyl-2,5-dimethylbenzamide
CID 925443

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylcarbamoyloxy)ethyl-[4-[3-[4-[N-[2-(cyclohexylcarbamoyloxy)ethyl]-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium?
The IUPAC name of 2-(cyclohexylcarbamoyloxy)ethyl-[4-[3-[4-[N-[2-(cyclohexylcarbamoyloxy)ethyl]-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium (CID 142298227) is 2-(cyclohexylcarbamoyloxy)ethyl-[4-[3-[4-[N-[2-(cyclohexylcarbamoyloxy)ethyl]-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium.
What is the SMILES notation for 2-(cyclohexylcarbamoyloxy)ethyl-[4-[3-[4-[N-[2-(cyclohexylcarbamoyloxy)ethyl]-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium?
The canonical SMILES for 2-(cyclohexylcarbamoyloxy)ethyl-[4-[3-[4-[N-[2-(cyclohexylcarbamoyloxy)ethyl]-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium is Cc1ccc(N(CCOC(=O)NC2CCCCC2)c2ccc(C3=C(O)C(=C4C=CC(=[N+](CCOC(=O)NC5CCCCC5)c5ccc(C)cc5C)C=C4)C3=O)cc2)c(C)c1.
What is the InChIKey of 2-(cyclohexylcarbamoyloxy)ethyl-[4-[3-[4-[N-[2-(cyclohexylcarbamoyloxy)ethyl]-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium?
The InChIKey is IWVRIOOMBVEUQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H58N4O6/c1-33-15-25-43(35(3)31-33)53(27-29-59-49(57)51-39-11-7-5-8-12-39)41-21-17-37(18-22-41)45-47(55)46(48(45)56)38-19-23-42(24-20-38)54(44-26-16-34(2)32-36(44)4)28-30-60-50(58)52-40-13-9-6-10-14-40/h15-26,31-32,39-40H,5-14,27-30H2,1-4H3,(H2-,51,52,55,56,57,58)/p+1.
What are the key properties of 2-(cyclohexylcarbamoyloxy)ethyl-[4-[3-[4-[N-[2-(cyclohexylcarbamoyloxy)ethyl]-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium?
2-(cyclohexylcarbamoyloxy)ethyl-[4-[3-[4-[N-[2-(cyclohexylcarbamoyloxy)ethyl]-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium has a molecular weight of 812.04 g/mol, XLogP of 10.24, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylcarbamoyloxy)ethyl-[4-[3-[4-[N-[2-(cyclohexylcarbamoyloxy)ethyl]-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium is sourced from PubChem (CID 142298227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).