2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-N-(2-methoxyphenyl)propan-1-imine

C22H27N2O+ — CID 90966746

IUPAC2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-N-(2-methoxyphenyl)propan-1-imine
SMILESCC[N+]1=C(C(C)/C=N/c2ccccc2OC)C(C)(C)c2ccccc21
InChIInChI=1S/C22H27N2O/c1-6-24-19-13-9-7-11-17(19)22(3,4)21(24)16(2)15-23-18-12-8-10-14-20(18)25-5/h7-16H,6H2,1-5H3/q+1/b23-15+
InChIKeyWLKBCDMOVKZDFQ-HZHRSRAPSA-N
MW335.47 g/mol
LogP5.13
Rot. Bonds5

About 2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-N-(2-methoxyphenyl)propan-1-imine

2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-N-(2-methoxyphenyl)propan-1-imine (PubChem CID 90966746) has the molecular formula C22H27N2O+ and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-N-(2-methoxyphenyl)propan-1-imine.

Molecular Properties

Compound Name2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-N-(2-methoxyphenyl)propan-1-imine
PubChem CID90966746
Molecular FormulaC22H27N2O+
Molecular Weight335.47 g/mol
Exact Mass335.21
IUPAC Name2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-N-(2-methoxyphenyl)propan-1-imine
SMILESCC[N+]1=C(C(C)/C=N/c2ccccc2OC)C(C)(C)c2ccccc21
InChIInChI=1S/C22H27N2O/c1-6-24-19-13-9-7-11-17(19)22(3,4)21(24)16(2)15-23-18-12-8-10-14-20(18)25-5/h7-16H,6H2,1-5H3/q+1/b23-15+
InChIKeyWLKBCDMOVKZDFQ-HZHRSRAPSA-N
XLogP5.13
TPSA24.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.47
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyphenyl)-3-methylbutan-1-imine
CID 67735547
ethyl 2-cyano-3-(2-methoxyphenyl)iminopropanoate
CID 91899555
1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium
CID 146012665
N-(2-methoxyphenyl)undecan-1-imine
CID 135078926
bis(2-methoxyphenyl)diazene
CID 11947
N-(2-methoxyphenyl)-2-(3-methylpyrazin-2-yl)ethanimine
CID 90457489
1-(2-bromophenyl)-N-(2-methoxyphenyl)methanimine
CID 71359959
butan-2-yl-(2,3-dimethoxyphenyl)diazene
CID 175398885
1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium
CID 147182916
1-(2-methoxyphenyl)-3,3-dimethylcyclobutane-1-carboxylic acid
CID 65000873
2-[(E,3E)-3-(3,3-dimethyl-1H-indol-1-ium-2-ylidene)prop-1-enyl]-1-ethyl-3,3-dimethylindol-1-ium
CID 156719312
1-ethyl-2-[(E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-4-propan-2-yloxycyclohexa-2,5-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium
CID 129198396

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-N-(2-methoxyphenyl)propan-1-imine?
The IUPAC name of 2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-N-(2-methoxyphenyl)propan-1-imine (CID 90966746) is 2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-N-(2-methoxyphenyl)propan-1-imine.
What is the SMILES notation for 2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-N-(2-methoxyphenyl)propan-1-imine?
The canonical SMILES for 2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-N-(2-methoxyphenyl)propan-1-imine is CC[N+]1=C(C(C)/C=N/c2ccccc2OC)C(C)(C)c2ccccc21.
What is the InChIKey of 2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-N-(2-methoxyphenyl)propan-1-imine?
The InChIKey is WLKBCDMOVKZDFQ-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H27N2O/c1-6-24-19-13-9-7-11-17(19)22(3,4)21(24)16(2)15-23-18-12-8-10-14-20(18)25-5/h7-16H,6H2,1-5H3/q+1/b23-15+.
What are the key properties of 2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-N-(2-methoxyphenyl)propan-1-imine?
2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-N-(2-methoxyphenyl)propan-1-imine has a molecular weight of 335.47 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-N-(2-methoxyphenyl)propan-1-imine is sourced from PubChem (CID 90966746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).