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

C36H41N7O2+2 — CID 58150923

IUPAC3-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
SMILESCC1=C(O)C(Cc2ccc(N3CCC(n4cc[n+](C)c4)C3)cc2)=C/C(=N/c2ccc(N3CCC(n4cc[n+](C)c4)C3)cc2)C1=O
InChIInChI=1S/C36H40N7O2/c1-26-35(44)28(20-27-4-8-30(9-5-27)40-14-12-32(22-40)42-18-16-38(2)24-42)21-34(36(26)45)37-29-6-10-31(11-7-29)41-15-13-33(23-41)43-19-17-39(3)25-43/h4-11,16-19,21,24-25,32-33H,12-15,20,22-23H2,1-3H3/q+1/p+1/b37-34-
InChIKeyZYTPQTWRBHBPIZ-LLLYXHGFSA-O
MW603.77 g/mol
LogP4.50
Rot. Bonds7

About 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

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 (PubChem CID 58150923) has the molecular formula C36H41N7O2+2 and a molecular weight of 603.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID58150923
Molecular FormulaC36H41N7O2+2
Molecular Weight603.77 g/mol
Exact Mass603.33
IUPAC Name3-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
SMILESCC1=C(O)C(Cc2ccc(N3CCC(n4cc[n+](C)c4)C3)cc2)=C/C(=N/c2ccc(N3CCC(n4cc[n+](C)c4)C3)cc2)C1=O
InChIInChI=1S/C36H40N7O2/c1-26-35(44)28(20-27-4-8-30(9-5-27)40-14-12-32(22-40)42-18-16-38(2)24-42)21-34(36(26)45)37-29-6-10-31(11-7-29)41-15-13-33(23-41)43-19-17-39(3)25-43/h4-11,16-19,21,24-25,32-33H,12-15,20,22-23H2,1-3H3/q+1/p+1/b37-34-
InChIKeyZYTPQTWRBHBPIZ-LLLYXHGFSA-O
XLogP4.50
TPSA73.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.77
LogP ≤ 54.50
H-Bond Donors ≤ 51
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': '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'}

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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
[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
[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]azanium dichloride
CID 11483869
2-methyl-4,6-bis[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]benzene-1,3-diol
CID 87205472
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
methane;4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]aniline;chloride
CID 159322780
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
1-(4-ethylphenyl)-4-piperidin-1-ylpiperidine
CID 59545859
1-[(4-chlorophenyl)methyl]-4-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]piperazine
CID 143255957
1-[4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]propan-2-amine
CID 63794882
1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]ethanone
CID 20673114
(1R)-1-[4-(3-piperidin-1-ylpyrrolidin-1-yl)phenyl]ethanamine
CID 78936816

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(O)C(Cc2ccc(N3CCC(n4cc[n+](C)c4)C3)cc2)=C/C(=N/c2ccc(N3CCC(n4cc[n+](C)c4)C3)cc2)C1=O.
What is the InChIKey of 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?
The InChIKey is ZYTPQTWRBHBPIZ-LLLYXHGFSA-O. The full InChI is InChI=1S/C36H40N7O2/c1-26-35(44)28(20-27-4-8-30(9-5-27)40-14-12-32(22-40)42-18-16-38(2)24-42)21-34(36(26)45)37-29-6-10-31(11-7-29)41-15-13-33(23-41)43-19-17-39(3)25-43/h4-11,16-19,21,24-25,32-33H,12-15,20,22-23H2,1-3H3/q+1/p+1/b37-34-.
What are the key properties of 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?
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 has a molecular weight of 603.77 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58150923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).