2-[4-(diethylamino)-2-methylphenyl]-4-[4-[2-[4-[2-(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethoxy]-4-oxobutanoyl]oxyethyl-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate

C39H44N2O10 — CID 162464861

IUPAC2-[4-(diethylamino)-2-methylphenyl]-4-[4-[2-[4-[2-(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethoxy]-4-oxobutanoyl]oxyethyl-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate
SMILESCCN(CC)c1ccc(C2=C([O-])C(=C3C=CC(=[N+](CCOC(=O)CCC(=O)OCCOC4=CC(=O)C(OC)=CC4=O)C(C)C)C=C3)C2=O)c(C)c1
InChIInChI=1S/C39H44N2O10/c1-7-40(8-2)28-13-14-29(25(5)21-28)37-38(46)36(39(37)47)26-9-11-27(12-10-26)41(24(3)4)17-18-50-34(44)15-16-35(45)51-20-19-49-33-23-30(42)32(48-6)22-31(33)43/h9-14,21-24H,7-8,15-20H2,1-6H3
InChIKeyHEAFZNACIOYPKI-UHFFFAOYSA-N
MW700.78 g/mol
LogP3.23
Rot. Bonds16

About 2-[4-(diethylamino)-2-methylphenyl]-4-[4-[2-[4-[2-(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethoxy]-4-oxobutanoyl]oxyethyl-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate

2-[4-(diethylamino)-2-methylphenyl]-4-[4-[2-[4-[2-(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethoxy]-4-oxobutanoyl]oxyethyl-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate (PubChem CID 162464861) has the molecular formula C39H44N2O10 and a molecular weight of 700.78 g/mol. Its IUPAC name is 2-[4-(diethylamino)-2-methylphenyl]-4-[4-[2-[4-[2-(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethoxy]-4-oxobutanoyl]oxyethyl-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name2-[4-(diethylamino)-2-methylphenyl]-4-[4-[2-[4-[2-(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethoxy]-4-oxobutanoyl]oxyethyl-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate
PubChem CID162464861
Molecular FormulaC39H44N2O10
Molecular Weight700.78 g/mol
Exact Mass700.30
IUPAC Name2-[4-(diethylamino)-2-methylphenyl]-4-[4-[2-[4-[2-(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethoxy]-4-oxobutanoyl]oxyethyl-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate
SMILESCCN(CC)c1ccc(C2=C([O-])C(=C3C=CC(=[N+](CCOC(=O)CCC(=O)OCCOC4=CC(=O)C(OC)=CC4=O)C(C)C)C=C3)C2=O)c(C)c1
InChIInChI=1S/C39H44N2O10/c1-7-40(8-2)28-13-14-29(25(5)21-28)37-38(46)36(39(37)47)26-9-11-27(12-10-26)41(24(3)4)17-18-50-34(44)15-16-35(45)51-20-19-49-33-23-30(42)32(48-6)22-31(33)43/h9-14,21-24H,7-8,15-20H2,1-6H3
InChIKeyHEAFZNACIOYPKI-UHFFFAOYSA-N
XLogP3.23
TPSA151.58 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.78
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', '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'}

Analyze 2-[4-(diethylamino)-2-methylphenyl]-4-[4-[2-[4-[2-(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethoxy]-4-oxobutanoyl]oxyethyl-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)-2-methylphenyl]-4-[4-[2-[4-[2-(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethoxy]-4-oxobutanoyl]oxyethyl-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate?
The IUPAC name of 2-[4-(diethylamino)-2-methylphenyl]-4-[4-[2-[4-[2-(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethoxy]-4-oxobutanoyl]oxyethyl-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate (CID 162464861) is 2-[4-(diethylamino)-2-methylphenyl]-4-[4-[2-[4-[2-(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethoxy]-4-oxobutanoyl]oxyethyl-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 2-[4-(diethylamino)-2-methylphenyl]-4-[4-[2-[4-[2-(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethoxy]-4-oxobutanoyl]oxyethyl-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate?
The canonical SMILES for 2-[4-(diethylamino)-2-methylphenyl]-4-[4-[2-[4-[2-(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethoxy]-4-oxobutanoyl]oxyethyl-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate is CCN(CC)c1ccc(C2=C([O-])C(=C3C=CC(=[N+](CCOC(=O)CCC(=O)OCCOC4=CC(=O)C(OC)=CC4=O)C(C)C)C=C3)C2=O)c(C)c1.
What is the InChIKey of 2-[4-(diethylamino)-2-methylphenyl]-4-[4-[2-[4-[2-(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethoxy]-4-oxobutanoyl]oxyethyl-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate?
The InChIKey is HEAFZNACIOYPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N2O10/c1-7-40(8-2)28-13-14-29(25(5)21-28)37-38(46)36(39(37)47)26-9-11-27(12-10-26)41(24(3)4)17-18-50-34(44)15-16-35(45)51-20-19-49-33-23-30(42)32(48-6)22-31(33)43/h9-14,21-24H,7-8,15-20H2,1-6H3.
What are the key properties of 2-[4-(diethylamino)-2-methylphenyl]-4-[4-[2-[4-[2-(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethoxy]-4-oxobutanoyl]oxyethyl-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate?
2-[4-(diethylamino)-2-methylphenyl]-4-[4-[2-[4-[2-(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethoxy]-4-oxobutanoyl]oxyethyl-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate has a molecular weight of 700.78 g/mol, XLogP of 3.23, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)-2-methylphenyl]-4-[4-[2-[4-[2-(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethoxy]-4-oxobutanoyl]oxyethyl-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 162464861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).