4-[4-[ethyl-[2-(1H-imidazol-3-ium-3-yl)ethyl]amino]anilino]-6-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one

C34H42N8O2+2 — CID 143820240

IUPAC4-[4-[ethyl-[2-(1H-imidazol-3-ium-3-yl)ethyl]amino]anilino]-6-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one
SMILESCCN(CCn1cc[n+](C)c1)c1ccc(/N=C2/C=C(Nc3ccc(N(CC)CC[n+]4cc[nH]c4)cc3)C(O)=C(C)C2=O)cc1
InChIInChI=1S/C34H40N8O2/c1-5-41(21-19-39-16-15-35-24-39)29-11-7-27(8-12-29)36-31-23-32(34(44)26(3)33(31)43)37-28-9-13-30(14-10-28)42(6-2)22-20-40-18-17-38(4)25-40/h7-18,23-25H,5-6,19-22H2,1-4H3,(H-,36,37,43,44)/p+2
InChIKeyHAYCTOHTVFBSKJ-UHFFFAOYSA-P
MW594.76 g/mol
LogP4.46
Rot. Bonds13

About 4-[4-[ethyl-[2-(1H-imidazol-3-ium-3-yl)ethyl]amino]anilino]-6-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one

4-[4-[ethyl-[2-(1H-imidazol-3-ium-3-yl)ethyl]amino]anilino]-6-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one (PubChem CID 143820240) has the molecular formula C34H42N8O2+2 and a molecular weight of 594.76 g/mol. Its IUPAC name is 4-[4-[ethyl-[2-(1H-imidazol-3-ium-3-yl)ethyl]amino]anilino]-6-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-[4-[ethyl-[2-(1H-imidazol-3-ium-3-yl)ethyl]amino]anilino]-6-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one
PubChem CID143820240
Molecular FormulaC34H42N8O2+2
Molecular Weight594.76 g/mol
Exact Mass594.34
IUPAC Name4-[4-[ethyl-[2-(1H-imidazol-3-ium-3-yl)ethyl]amino]anilino]-6-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one
SMILESCCN(CCn1cc[n+](C)c1)c1ccc(/N=C2/C=C(Nc3ccc(N(CC)CC[n+]4cc[nH]c4)cc3)C(O)=C(C)C2=O)cc1
InChIInChI=1S/C34H40N8O2/c1-5-41(21-19-39-16-15-35-24-39)29-11-7-27(8-12-29)36-31-23-32(34(44)26(3)33(31)43)37-28-9-13-30(14-10-28)42(6-2)22-20-40-18-17-38(4)25-40/h7-18,23-25H,5-6,19-22H2,1-4H3,(H-,36,37,43,44)/p+2
InChIKeyHAYCTOHTVFBSKJ-UHFFFAOYSA-P
XLogP4.46
TPSA96.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.76
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[4-[ethyl-[2-(1H-imidazol-3-ium-3-yl)ethyl]amino]anilino]-6-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[ethyl-[2-(1H-imidazol-3-ium-3-yl)ethyl]amino]anilino]-6-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one?
The IUPAC name of 4-[4-[ethyl-[2-(1H-imidazol-3-ium-3-yl)ethyl]amino]anilino]-6-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one (CID 143820240) is 4-[4-[ethyl-[2-(1H-imidazol-3-ium-3-yl)ethyl]amino]anilino]-6-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-[4-[ethyl-[2-(1H-imidazol-3-ium-3-yl)ethyl]amino]anilino]-6-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-[4-[ethyl-[2-(1H-imidazol-3-ium-3-yl)ethyl]amino]anilino]-6-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one is CCN(CCn1cc[n+](C)c1)c1ccc(/N=C2/C=C(Nc3ccc(N(CC)CC[n+]4cc[nH]c4)cc3)C(O)=C(C)C2=O)cc1.
What is the InChIKey of 4-[4-[ethyl-[2-(1H-imidazol-3-ium-3-yl)ethyl]amino]anilino]-6-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one?
The InChIKey is HAYCTOHTVFBSKJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C34H40N8O2/c1-5-41(21-19-39-16-15-35-24-39)29-11-7-27(8-12-29)36-31-23-32(34(44)26(3)33(31)43)37-28-9-13-30(14-10-28)42(6-2)22-20-40-18-17-38(4)25-40/h7-18,23-25H,5-6,19-22H2,1-4H3,(H-,36,37,43,44)/p+2.
What are the key properties of 4-[4-[ethyl-[2-(1H-imidazol-3-ium-3-yl)ethyl]amino]anilino]-6-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one?
4-[4-[ethyl-[2-(1H-imidazol-3-ium-3-yl)ethyl]amino]anilino]-6-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one has a molecular weight of 594.76 g/mol, XLogP of 4.46, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[ethyl-[2-(1H-imidazol-3-ium-3-yl)ethyl]amino]anilino]-6-[4-[ethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 143820240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).