N-methyl-2-propoxy-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline

C22H28N3O+ — CID 20599357

IUPACN-methyl-2-propoxy-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline
SMILESCCCOc1ccccc1N(C)/N=C/C1=[N+](C)c2ccccc2C1(C)C
InChIInChI=1S/C22H28N3O/c1-6-15-26-20-14-10-9-13-19(20)25(5)23-16-21-22(2,3)17-11-7-8-12-18(17)24(21)4/h7-14,16H,6,15H2,1-5H3/q+1
InChIKeyMREXRLSSJYCYHQ-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.60
Rot. Bonds6

About N-methyl-2-propoxy-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline

N-methyl-2-propoxy-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline (PubChem CID 20599357) has the molecular formula C22H28N3O+ and a molecular weight of 350.49 g/mol. Its IUPAC name is N-methyl-2-propoxy-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline.

Molecular Properties

Compound NameN-methyl-2-propoxy-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline
PubChem CID20599357
Molecular FormulaC22H28N3O+
Molecular Weight350.49 g/mol
Exact Mass350.22
IUPAC NameN-methyl-2-propoxy-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline
SMILESCCCOc1ccccc1N(C)/N=C/C1=[N+](C)c2ccccc2C1(C)C
InChIInChI=1S/C22H28N3O/c1-6-15-26-20-14-10-9-13-19(20)25(5)23-16-21-22(2,3)17-11-7-8-12-18(17)24(21)4/h7-14,16H,6,15H2,1-5H3/q+1
InChIKeyMREXRLSSJYCYHQ-UHFFFAOYSA-N
XLogP4.60
TPSA27.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N-dimethyl-1-N,3-N-bis[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]benzene-1,3-diamine
CID 42631548
N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 58381857
4-[3,3-dimethyl-2-[(E)-[methyl-(4-methylphenyl)hydrazinylidene]methyl]indol-1-ium-1-yl]butan-2-one
CID 20599349
2,5-dibutoxy-N,4-dimethyl-N-[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline
CID 88567290
1-(2-propoxyphenyl)-N-[2-[(2-propoxyphenyl)methylideneamino]ethyl]methanimine
CID 67897520
3-[2-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 152762920
4-[2-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
CID 87599612
2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol
CID 6012065
2-ethyl-1-(2-propoxyphenyl)cyclohexan-1-ol
CID 104658729
potassium 2-propoxyphenolate
CID 23686802
N-methyl-N-[2-methyl-5-(2-propoxyphenyl)-3-pyridinyl]formamide
CID 54539181
(2-propoxyphenyl)boronic acid
CID 4219796

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-propoxy-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline?
The IUPAC name of N-methyl-2-propoxy-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline (CID 20599357) is N-methyl-2-propoxy-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline.
What is the SMILES notation for N-methyl-2-propoxy-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline?
The canonical SMILES for N-methyl-2-propoxy-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline is CCCOc1ccccc1N(C)/N=C/C1=[N+](C)c2ccccc2C1(C)C.
What is the InChIKey of N-methyl-2-propoxy-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline?
The InChIKey is MREXRLSSJYCYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N3O/c1-6-15-26-20-14-10-9-13-19(20)25(5)23-16-21-22(2,3)17-11-7-8-12-18(17)24(21)4/h7-14,16H,6,15H2,1-5H3/q+1.
What are the key properties of N-methyl-2-propoxy-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline?
N-methyl-2-propoxy-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline has a molecular weight of 350.49 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-propoxy-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline is sourced from PubChem (CID 20599357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).