1-methyl-2-[1-methyl-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium-2-yl]oxy-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium

C40H44N4O+2 — CID 123793958

IUPAC1-methyl-2-[1-methyl-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium-2-yl]oxy-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium
SMILESCc1ccn(-c2ccccc2C(C)C)c1-c1cccc(Oc2cccc(-c3c(C)ccn3-c3ccccc3C(C)C)[n+]2C)[n+]1C
InChIInChI=1S/C40H44N4O/c1-27(2)31-15-9-11-17-33(31)43-25-23-29(5)39(43)35-19-13-21-37(41(35)7)45-38-22-14-20-36(42(38)8)40-30(6)24-26-44(40)34-18-12-10-16-32(34)28(3)4/h9-28H,1-8H3/q+2
InChIKeyJQXZCTVQZFKXNR-UHFFFAOYSA-N
MW596.82 g/mol
LogP8.91
Rot. Bonds8

About 1-methyl-2-[1-methyl-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium-2-yl]oxy-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium

1-methyl-2-[1-methyl-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium-2-yl]oxy-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium (PubChem CID 123793958) has the molecular formula C40H44N4O+2 and a molecular weight of 596.82 g/mol. Its IUPAC name is 1-methyl-2-[1-methyl-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium-2-yl]oxy-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[1-methyl-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium-2-yl]oxy-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium
PubChem CID123793958
Molecular FormulaC40H44N4O+2
Molecular Weight596.82 g/mol
Exact Mass596.35
IUPAC Name1-methyl-2-[1-methyl-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium-2-yl]oxy-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium
SMILESCc1ccn(-c2ccccc2C(C)C)c1-c1cccc(Oc2cccc(-c3c(C)ccn3-c3ccccc3C(C)C)[n+]2C)[n+]1C
InChIInChI=1S/C40H44N4O/c1-27(2)31-15-9-11-17-33(31)43-25-23-29(5)39(43)35-19-13-21-37(41(35)7)45-38-22-14-20-36(42(38)8)40-30(6)24-26-44(40)34-18-12-10-16-32(34)28(3)4/h9-28H,1-8H3/q+2
InChIKeyJQXZCTVQZFKXNR-UHFFFAOYSA-N
XLogP8.91
TPSA26.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.82
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methyl-2-[1-methyl-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium-2-yl]oxy-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium 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

(2S)-2-methyl-1-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-3-(trideuteriomethyl)-2H-imidazole
CID 118262176
2-methyl-1-(2-propan-2-ylphenyl)pyrrole-3-carboxylic acid
CID 82362543
3-phenyl-11-(2-propan-2-ylphenyl)-3,11-diaza-6-azoniatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 160603682
4,5-dimethyl-1,3-bis(2-propan-2-ylphenyl)imidazol-1-ium
CID 101366035
1-methyl-2-(2,9,9-trimethyl-8-propan-2-ylfluoren-3-yl)pyridin-1-ium
CID 162062988
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 58240311
6,6-dimethyl-1-(2-propan-2-ylphenyl)-5,7-dihydro-4H-indol-4-ol
CID 63466062
2,3-dimethyl-1-(2-propan-2-ylphenyl)-4H-pyrrolo[2,3-a]indolizin-5-ium
CID 158444634
3-hydroxy-3-[2-(4-methoxyindol-1-yl)phenyl]propanenitrile
CID 155664801
2-[2,6-di(propan-2-yl)phenyl]-1,3,4-trimethyl-1,3,2-benzodiazaborole
CID 166020394
1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium
CID 123147889
1-(2-propan-2-ylphenyl)pyrrolidine
CID 10607693

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[1-methyl-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium-2-yl]oxy-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-[1-methyl-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium-2-yl]oxy-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium (CID 123793958) is 1-methyl-2-[1-methyl-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium-2-yl]oxy-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[1-methyl-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium-2-yl]oxy-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[1-methyl-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium-2-yl]oxy-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium is Cc1ccn(-c2ccccc2C(C)C)c1-c1cccc(Oc2cccc(-c3c(C)ccn3-c3ccccc3C(C)C)[n+]2C)[n+]1C.
What is the InChIKey of 1-methyl-2-[1-methyl-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium-2-yl]oxy-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium?
The InChIKey is JQXZCTVQZFKXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O/c1-27(2)31-15-9-11-17-33(31)43-25-23-29(5)39(43)35-19-13-21-37(41(35)7)45-38-22-14-20-36(42(38)8)40-30(6)24-26-44(40)34-18-12-10-16-32(34)28(3)4/h9-28H,1-8H3/q+2.
What are the key properties of 1-methyl-2-[1-methyl-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium-2-yl]oxy-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium?
1-methyl-2-[1-methyl-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium-2-yl]oxy-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium has a molecular weight of 596.82 g/mol, XLogP of 8.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[1-methyl-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium-2-yl]oxy-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium is sourced from PubChem (CID 123793958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).