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

C20H24ClN3O — CID 15508451

IUPAC4-methoxy-N-methyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline chloride
SMILESCOc1ccc(N(C)/N=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.[Cl-]
InChIInChI=1S/C20H24N3O.ClH/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15;/h6-14H,1-5H3;1H/q+1;/p-1
InChIKeyINENWKOCMCWKFG-UHFFFAOYSA-M
MW357.89 g/mol
LogP0.83
Rot. Bonds4

About 4-methoxy-N-methyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline chloride

4-methoxy-N-methyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline chloride (PubChem CID 15508451) has the molecular formula C20H24ClN3O and a molecular weight of 357.89 g/mol. Its IUPAC name is 4-methoxy-N-methyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline chloride.

Molecular Properties

Compound Name4-methoxy-N-methyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline chloride
PubChem CID15508451
Molecular FormulaC20H24ClN3O
Molecular Weight357.89 g/mol
Exact Mass357.16
IUPAC Name4-methoxy-N-methyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline chloride
SMILESCOc1ccc(N(C)/N=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.[Cl-]
InChIInChI=1S/C20H24N3O.ClH/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15;/h6-14H,1-5H3;1H/q+1;/p-1
InChIKeyINENWKOCMCWKFG-UHFFFAOYSA-M
XLogP0.83
TPSA27.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 50.83
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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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline chloride?
The IUPAC name of 4-methoxy-N-methyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline chloride (CID 15508451) is 4-methoxy-N-methyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline chloride.
What is the SMILES notation for 4-methoxy-N-methyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline chloride?
The canonical SMILES for 4-methoxy-N-methyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline chloride is COc1ccc(N(C)/N=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.[Cl-].
What is the InChIKey of 4-methoxy-N-methyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline chloride?
The InChIKey is INENWKOCMCWKFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24N3O.ClH/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15;/h6-14H,1-5H3;1H/q+1;/p-1.
What are the key properties of 4-methoxy-N-methyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline chloride?
4-methoxy-N-methyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline chloride has a molecular weight of 357.89 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline chloride is sourced from PubChem (CID 15508451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).