[4-[(2-carboxy-4-methylphenyl)-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;3-[4-(dimethylamino)phenyl]-6-methyl-3-(4-methylphenyl)-2-benzofuran-1-one;hydron;methanamine

C50H59N4O4+3 — CID 160760516

IUPAC[4-[(2-carboxy-4-methylphenyl)-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;3-[4-(dimethylamino)phenyl]-6-methyl-3-(4-methylphenyl)-2-benzofuran-1-one;hydron;methanamine
SMILESCN.CN.Cc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(C)cc2C(=O)O)cc1.Cc1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(C)ccc32)cc1.[H+].[H+]
InChIInChI=1S/2C24H23NO2.2CH5N/c1-16-5-8-18(9-6-16)24(19-10-12-20(13-11-19)25(3)4)22-14-7-17(2)15-21(22)23(26)27-24;1-16-5-8-18(9-6-16)23(19-10-12-20(13-11-19)25(3)4)21-14-7-17(2)15-22(21)24(26)27;2*1-2/h2*5-15H,1-4H3;2*2H2,1H3/p+3
InChIKeyRXZSSFDVOLLBKX-UHFFFAOYSA-Q
MW780.05 g/mol
LogP8.85
Rot. Bonds6

About [4-[(2-carboxy-4-methylphenyl)-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;3-[4-(dimethylamino)phenyl]-6-methyl-3-(4-methylphenyl)-2-benzofuran-1-one;hydron;methanamine

[4-[(2-carboxy-4-methylphenyl)-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;3-[4-(dimethylamino)phenyl]-6-methyl-3-(4-methylphenyl)-2-benzofuran-1-one;hydron;methanamine (PubChem CID 160760516) has the molecular formula C50H59N4O4+3 and a molecular weight of 780.05 g/mol. Its IUPAC name is [4-[(2-carboxy-4-methylphenyl)-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;3-[4-(dimethylamino)phenyl]-6-methyl-3-(4-methylphenyl)-2-benzofuran-1-one;hydron;methanamine.

Molecular Properties

Compound Name[4-[(2-carboxy-4-methylphenyl)-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;3-[4-(dimethylamino)phenyl]-6-methyl-3-(4-methylphenyl)-2-benzofuran-1-one;hydron;methanamine
PubChem CID160760516
Molecular FormulaC50H59N4O4+3
Molecular Weight780.05 g/mol
Exact Mass779.45
IUPAC Name[4-[(2-carboxy-4-methylphenyl)-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;3-[4-(dimethylamino)phenyl]-6-methyl-3-(4-methylphenyl)-2-benzofuran-1-one;hydron;methanamine
SMILESCN.CN.Cc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(C)cc2C(=O)O)cc1.Cc1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(C)ccc32)cc1.[H+].[H+]
InChIInChI=1S/2C24H23NO2.2CH5N/c1-16-5-8-18(9-6-16)24(19-10-12-20(13-11-19)25(3)4)22-14-7-17(2)15-21(22)23(26)27-24;1-16-5-8-18(9-6-16)23(19-10-12-20(13-11-19)25(3)4)21-14-7-17(2)15-22(21)24(26)27;2*1-2/h2*5-15H,1-4H3;2*2H2,1H3/p+3
InChIKeyRXZSSFDVOLLBKX-UHFFFAOYSA-Q
XLogP8.85
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.05
LogP ≤ 58.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-2-benzofuran-1-one
CID 20731315
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 3468
[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11294
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11057
zinc;[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;tetrachloride
CID 170839980
[4-[[4-(dimethylamino)phenyl]-(7-methyl-2,1,3-benzothiadiazol-4-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 69131178
[4-[(4-aminophenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 14345208
3,3-bis[4-(dimethylamino)phenyl]-6-dimethylarsanyl-2-benzofuran-1-one
CID 87968651
6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-[2-methyl-4-[methyl(prop-2-enyl)amino]phenyl]-2-benzofuran-1-one
CID 22153994
[4-[(5-carboxy-2-pyridinyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 69131976
[4-[[4-(dimethylamino)phenyl]-(8-phenylnaphthalen-1-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 101255429
[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium thiocyanate
CID 11153434

Frequently Asked Questions

What is the IUPAC name of [4-[(2-carboxy-4-methylphenyl)-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;3-[4-(dimethylamino)phenyl]-6-methyl-3-(4-methylphenyl)-2-benzofuran-1-one;hydron;methanamine?
The IUPAC name of [4-[(2-carboxy-4-methylphenyl)-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;3-[4-(dimethylamino)phenyl]-6-methyl-3-(4-methylphenyl)-2-benzofuran-1-one;hydron;methanamine (CID 160760516) is [4-[(2-carboxy-4-methylphenyl)-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;3-[4-(dimethylamino)phenyl]-6-methyl-3-(4-methylphenyl)-2-benzofuran-1-one;hydron;methanamine.
What is the SMILES notation for [4-[(2-carboxy-4-methylphenyl)-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;3-[4-(dimethylamino)phenyl]-6-methyl-3-(4-methylphenyl)-2-benzofuran-1-one;hydron;methanamine?
The canonical SMILES for [4-[(2-carboxy-4-methylphenyl)-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;3-[4-(dimethylamino)phenyl]-6-methyl-3-(4-methylphenyl)-2-benzofuran-1-one;hydron;methanamine is CN.CN.Cc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(C)cc2C(=O)O)cc1.Cc1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(C)ccc32)cc1.[H+].[H+].
What is the InChIKey of [4-[(2-carboxy-4-methylphenyl)-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;3-[4-(dimethylamino)phenyl]-6-methyl-3-(4-methylphenyl)-2-benzofuran-1-one;hydron;methanamine?
The InChIKey is RXZSSFDVOLLBKX-UHFFFAOYSA-Q. The full InChI is InChI=1S/2C24H23NO2.2CH5N/c1-16-5-8-18(9-6-16)24(19-10-12-20(13-11-19)25(3)4)22-14-7-17(2)15-21(22)23(26)27-24;1-16-5-8-18(9-6-16)23(19-10-12-20(13-11-19)25(3)4)21-14-7-17(2)15-22(21)24(26)27;2*1-2/h2*5-15H,1-4H3;2*2H2,1H3/p+3.
What are the key properties of [4-[(2-carboxy-4-methylphenyl)-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;3-[4-(dimethylamino)phenyl]-6-methyl-3-(4-methylphenyl)-2-benzofuran-1-one;hydron;methanamine?
[4-[(2-carboxy-4-methylphenyl)-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;3-[4-(dimethylamino)phenyl]-6-methyl-3-(4-methylphenyl)-2-benzofuran-1-one;hydron;methanamine has a molecular weight of 780.05 g/mol, XLogP of 8.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-carboxy-4-methylphenyl)-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;3-[4-(dimethylamino)phenyl]-6-methyl-3-(4-methylphenyl)-2-benzofuran-1-one;hydron;methanamine is sourced from PubChem (CID 160760516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).