cyclohexyl-[4-[[4-(N-cyclohexylanilino)phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylamino]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium

C53H56N3O2+ — CID 148752773

IUPACcyclohexyl-[4-[[4-(N-cyclohexylanilino)phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylamino]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium
SMILESC=C(C)C(=O)OCCNc1ccc(C(=C2C=CC(=[N+](c3ccccc3)C3CCCCC3)C=C2)c2ccc(N(c3ccccc3)C3CCCCC3)cc2)c2ccccc12
InChIInChI=1S/C53H55N3O2/c1-39(2)53(57)58-38-37-54-51-36-35-50(48-25-15-16-26-49(48)51)52(40-27-31-46(32-28-40)55(42-17-7-3-8-18-42)43-19-9-4-10-20-43)41-29-33-47(34-30-41)56(44-21-11-5-12-22-44)45-23-13-6-14-24-45/h3,5,7-8,11-12,15-18,21-22,25-36,43,45H,1,4,6,9-10,13-14,19-20,23-24,37-38H2,2H3/p+1
InChIKeyOFAAANBVCHHYCF-UHFFFAOYSA-O
MW767.05 g/mol
LogP12.89
Rot. Bonds12

About cyclohexyl-[4-[[4-(N-cyclohexylanilino)phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylamino]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium

cyclohexyl-[4-[[4-(N-cyclohexylanilino)phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylamino]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium (PubChem CID 148752773) has the molecular formula C53H56N3O2+ and a molecular weight of 767.05 g/mol. Its IUPAC name is cyclohexyl-[4-[[4-(N-cyclohexylanilino)phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylamino]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium.

Molecular Properties

Compound Namecyclohexyl-[4-[[4-(N-cyclohexylanilino)phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylamino]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium
PubChem CID148752773
Molecular FormulaC53H56N3O2+
Molecular Weight767.05 g/mol
Exact Mass766.44
IUPAC Namecyclohexyl-[4-[[4-(N-cyclohexylanilino)phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylamino]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium
SMILESC=C(C)C(=O)OCCNc1ccc(C(=C2C=CC(=[N+](c3ccccc3)C3CCCCC3)C=C2)c2ccc(N(c3ccccc3)C3CCCCC3)cc2)c2ccccc12
InChIInChI=1S/C53H55N3O2/c1-39(2)53(57)58-38-37-54-51-36-35-50(48-25-15-16-26-49(48)51)52(40-27-31-46(32-28-40)55(42-17-7-3-8-18-42)43-19-9-4-10-20-43)41-29-33-47(34-30-41)56(44-21-11-5-12-22-44)45-23-13-6-14-24-45/h3,5,7-8,11-12,15-18,21-22,25-36,43,45H,1,4,6,9-10,13-14,19-20,23-24,37-38H2,2H3/p+1
InChIKeyOFAAANBVCHHYCF-UHFFFAOYSA-O
XLogP12.89
TPSA44.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.05
LogP ≤ 512.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cyclohexyl-[4-[[4-(N-cyclohexylanilino)phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylamino]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium with MolForge

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Related Compounds

2-[4-chloro-2-(2-fluorobenzoyl)anilino]ethyl 2-methylprop-2-enoate
CID 130352486
2-(4-nitroanilino)ethyl 2-methylprop-2-enoate
CID 57224509
ethyl-[4-[[4-(N-ethyl-2-methylanilino)phenyl]-[4-[[7-[2-[[4-[[4-(N-ethyl-2-methylanilino)phenyl]-[4-[ethyl-(2-methylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]naphthalen-1-yl]amino]ethyl]-2-bicyclo[2.2.1]heptanyl]methylamino]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2-methylphenyl)azanium
CID 163511002
bis(bis(trifluoromethylsulfonyl)azanide);bis(2,2-dimethylbutanoic acid);bis([4-[[4-[[2-[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoyl]oxycyclohexyl]amino]naphthalen-1-yl]-[4-(N,2,4,6-tetramethylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethylphenyl)azanium)
CID 161321969
2-(4-benzoyl-3-methylphenoxy)ethyl 2-methylprop-2-enoate
CID 89363324
N-cyclohexyl-4-methyl-N-phenylaniline
CID 58662978
2-(2-phenylpropan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrochloride
CID 173000095
4-[[4-(diethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N-[(4-ethenylphenyl)methyl]naphthalen-1-amine;1-methyl-2-propylborinane
CID 144895996
2-[3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chlorocyclohexyl]ethyl 2-methylprop-2-enoate
CID 134604036
2-(2-cyclopentyloxyethylamino)-5-nitrobenzoic acid
CID 63827450
(4-benzoylphenyl)methyl 2-methylprop-2-enoate
CID 140797450
2-(4-methylanilino)ethyl 2-methylprop-2-enoate
CID 59166790

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-[[4-(N-cyclohexylanilino)phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylamino]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium?
The IUPAC name of cyclohexyl-[4-[[4-(N-cyclohexylanilino)phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylamino]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium (CID 148752773) is cyclohexyl-[4-[[4-(N-cyclohexylanilino)phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylamino]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium.
What is the SMILES notation for cyclohexyl-[4-[[4-(N-cyclohexylanilino)phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylamino]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium?
The canonical SMILES for cyclohexyl-[4-[[4-(N-cyclohexylanilino)phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylamino]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium is C=C(C)C(=O)OCCNc1ccc(C(=C2C=CC(=[N+](c3ccccc3)C3CCCCC3)C=C2)c2ccc(N(c3ccccc3)C3CCCCC3)cc2)c2ccccc12.
What is the InChIKey of cyclohexyl-[4-[[4-(N-cyclohexylanilino)phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylamino]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium?
The InChIKey is OFAAANBVCHHYCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H55N3O2/c1-39(2)53(57)58-38-37-54-51-36-35-50(48-25-15-16-26-49(48)51)52(40-27-31-46(32-28-40)55(42-17-7-3-8-18-42)43-19-9-4-10-20-43)41-29-33-47(34-30-41)56(44-21-11-5-12-22-44)45-23-13-6-14-24-45/h3,5,7-8,11-12,15-18,21-22,25-36,43,45H,1,4,6,9-10,13-14,19-20,23-24,37-38H2,2H3/p+1.
What are the key properties of cyclohexyl-[4-[[4-(N-cyclohexylanilino)phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylamino]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium?
cyclohexyl-[4-[[4-(N-cyclohexylanilino)phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylamino]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium has a molecular weight of 767.05 g/mol, XLogP of 12.89, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-[[4-(N-cyclohexylanilino)phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylamino]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium is sourced from PubChem (CID 148752773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).