[1-[4-[[6-hydroxy-5-methyl-4-oxo-3-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]phenyl]iminocyclohexa-1,5-dien-1-yl]methyl]phenyl]pyrrolidin-3-yl]-trimethylazanium

C34H47N5O2+2 — CID 58150919

IUPAC[1-[4-[[6-hydroxy-5-methyl-4-oxo-3-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]phenyl]iminocyclohexa-1,5-dien-1-yl]methyl]phenyl]pyrrolidin-3-yl]-trimethylazanium
SMILESCC1=C(O)C(Cc2ccc(N3CCC([N+](C)(C)C)C3)cc2)=C/C(=N/c2ccc(N3CCC([N+](C)(C)C)C3)cc2)C1=O
InChIInChI=1S/C34H46N5O2/c1-24-33(40)26(20-25-8-12-28(13-9-25)36-18-16-30(22-36)38(2,3)4)21-32(34(24)41)35-27-10-14-29(15-11-27)37-19-17-31(23-37)39(5,6)7/h8-15,21,30-31H,16-20,22-23H2,1-7H3/q+1/p+1/b35-32-
InChIKeyWWWNLLSMPFXAHN-JCUPVDEDSA-O
MW557.78 g/mol
LogP4.91
Rot. Bonds7

About [1-[4-[[6-hydroxy-5-methyl-4-oxo-3-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]phenyl]iminocyclohexa-1,5-dien-1-yl]methyl]phenyl]pyrrolidin-3-yl]-trimethylazanium

[1-[4-[[6-hydroxy-5-methyl-4-oxo-3-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]phenyl]iminocyclohexa-1,5-dien-1-yl]methyl]phenyl]pyrrolidin-3-yl]-trimethylazanium (PubChem CID 58150919) has the molecular formula C34H47N5O2+2 and a molecular weight of 557.78 g/mol. Its IUPAC name is [1-[4-[[6-hydroxy-5-methyl-4-oxo-3-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]phenyl]iminocyclohexa-1,5-dien-1-yl]methyl]phenyl]pyrrolidin-3-yl]-trimethylazanium.

Molecular Properties

Compound Name[1-[4-[[6-hydroxy-5-methyl-4-oxo-3-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]phenyl]iminocyclohexa-1,5-dien-1-yl]methyl]phenyl]pyrrolidin-3-yl]-trimethylazanium
PubChem CID58150919
Molecular FormulaC34H47N5O2+2
Molecular Weight557.78 g/mol
Exact Mass557.37
IUPAC Name[1-[4-[[6-hydroxy-5-methyl-4-oxo-3-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]phenyl]iminocyclohexa-1,5-dien-1-yl]methyl]phenyl]pyrrolidin-3-yl]-trimethylazanium
SMILESCC1=C(O)C(Cc2ccc(N3CCC([N+](C)(C)C)C3)cc2)=C/C(=N/c2ccc(N3CCC([N+](C)(C)C)C3)cc2)C1=O
InChIInChI=1S/C34H46N5O2/c1-24-33(40)26(20-25-8-12-28(13-9-25)36-18-16-30(22-36)38(2,3)4)21-32(34(24)41)35-27-10-14-29(15-11-27)37-19-17-31(23-37)39(5,6)7/h8-15,21,30-31H,16-20,22-23H2,1-7H3/q+1/p+1/b35-32-
InChIKeyWWWNLLSMPFXAHN-JCUPVDEDSA-O
XLogP4.91
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.78
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}

Analyze [1-[4-[[6-hydroxy-5-methyl-4-oxo-3-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]phenyl]iminocyclohexa-1,5-dien-1-yl]methyl]phenyl]pyrrolidin-3-yl]-trimethylazanium with MolForge

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

Launch Full Analysis

Related Compounds

3-hydroxy-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-4-[[4-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-2-methylcyclohexa-2,4-dien-1-one;methane
CID 158499107
3-hydroxy-2-methyl-6-[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]imino-4-[[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]methyl]cyclohexa-2,4-dien-1-one
CID 58150923
3-hydroxy-4-[4-(3-hydroxypyrrolidin-1-yl)anilino]-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-2-methylcyclohexa-2,4-dien-1-one
CID 66921198
[1-[4-[[2-amino-5-[4-[3-(3-methyl-2H-imidazol-1-yl)propylamino]anilino]-4-oxocyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium
CID 175698987
5-amino-4-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-2-[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]cyclohexa-2,5-dien-1-one;[1-[4-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-oxocyclohexa-1,4-dien-1-yl]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium;[1-[4-[[2-amino-4-oxo-5-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]anilino]cyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium
CID 161375843
bis([1-(4-aminophenyl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium);hydrochloride
CID 173087851
bis([1-(4-aminophenyl)pyrrolidin-3-yl]-ethyl-dimethylazanium);hydrochloride
CID 173087840
[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-propylazanium;propyl sulfate
CID 18668002
1-(4-ethylphenyl)pyrrolidine-3-carboxamide
CID 117008157
1-(4-ethylphenyl)-4-piperidin-1-ylpiperidine
CID 59545859
2-[1-(4-methylphenyl)pyrrolidin-3-yl]ethanol
CID 117028445
[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methanol
CID 63164119

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[6-hydroxy-5-methyl-4-oxo-3-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]phenyl]iminocyclohexa-1,5-dien-1-yl]methyl]phenyl]pyrrolidin-3-yl]-trimethylazanium?
The IUPAC name of [1-[4-[[6-hydroxy-5-methyl-4-oxo-3-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]phenyl]iminocyclohexa-1,5-dien-1-yl]methyl]phenyl]pyrrolidin-3-yl]-trimethylazanium (CID 58150919) is [1-[4-[[6-hydroxy-5-methyl-4-oxo-3-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]phenyl]iminocyclohexa-1,5-dien-1-yl]methyl]phenyl]pyrrolidin-3-yl]-trimethylazanium.
What is the SMILES notation for [1-[4-[[6-hydroxy-5-methyl-4-oxo-3-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]phenyl]iminocyclohexa-1,5-dien-1-yl]methyl]phenyl]pyrrolidin-3-yl]-trimethylazanium?
The canonical SMILES for [1-[4-[[6-hydroxy-5-methyl-4-oxo-3-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]phenyl]iminocyclohexa-1,5-dien-1-yl]methyl]phenyl]pyrrolidin-3-yl]-trimethylazanium is CC1=C(O)C(Cc2ccc(N3CCC([N+](C)(C)C)C3)cc2)=C/C(=N/c2ccc(N3CCC([N+](C)(C)C)C3)cc2)C1=O.
What is the InChIKey of [1-[4-[[6-hydroxy-5-methyl-4-oxo-3-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]phenyl]iminocyclohexa-1,5-dien-1-yl]methyl]phenyl]pyrrolidin-3-yl]-trimethylazanium?
The InChIKey is WWWNLLSMPFXAHN-JCUPVDEDSA-O. The full InChI is InChI=1S/C34H46N5O2/c1-24-33(40)26(20-25-8-12-28(13-9-25)36-18-16-30(22-36)38(2,3)4)21-32(34(24)41)35-27-10-14-29(15-11-27)37-19-17-31(23-37)39(5,6)7/h8-15,21,30-31H,16-20,22-23H2,1-7H3/q+1/p+1/b35-32-.
What are the key properties of [1-[4-[[6-hydroxy-5-methyl-4-oxo-3-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]phenyl]iminocyclohexa-1,5-dien-1-yl]methyl]phenyl]pyrrolidin-3-yl]-trimethylazanium?
[1-[4-[[6-hydroxy-5-methyl-4-oxo-3-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]phenyl]iminocyclohexa-1,5-dien-1-yl]methyl]phenyl]pyrrolidin-3-yl]-trimethylazanium has a molecular weight of 557.78 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[6-hydroxy-5-methyl-4-oxo-3-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]phenyl]iminocyclohexa-1,5-dien-1-yl]methyl]phenyl]pyrrolidin-3-yl]-trimethylazanium is sourced from PubChem (CID 58150919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).