2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium dichloride

C18H26Cl3N3O2 — CID 44665781

IUPAC2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium dichloride
SMILESCOc1cc(C[NH2+]CC[NH+](C)C)ccc1OCc1ccc(Cl)nc1.[Cl-].[Cl-]
InChIInChI=1S/C18H24ClN3O2.2ClH/c1-22(2)9-8-20-11-14-4-6-16(17(10-14)23-3)24-13-15-5-7-18(19)21-12-15;;/h4-7,10,12,20H,8-9,11,13H2,1-3H3;2*1H
InChIKeyBAWKFFXADBSUOC-UHFFFAOYSA-N
MW422.78 g/mol
LogP-5.46
Rot. Bonds9

About 2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium dichloride

2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium dichloride (PubChem CID 44665781) has the molecular formula C18H26Cl3N3O2 and a molecular weight of 422.78 g/mol. Its IUPAC name is 2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium dichloride.

Molecular Properties

Compound Name2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium dichloride
PubChem CID44665781
Molecular FormulaC18H26Cl3N3O2
Molecular Weight422.78 g/mol
Exact Mass421.11
IUPAC Name2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium dichloride
SMILESCOc1cc(C[NH2+]CC[NH+](C)C)ccc1OCc1ccc(Cl)nc1.[Cl-].[Cl-]
InChIInChI=1S/C18H24ClN3O2.2ClH/c1-22(2)9-8-20-11-14-4-6-16(17(10-14)23-3)24-13-15-5-7-18(19)21-12-15;;/h4-7,10,12,20H,8-9,11,13H2,1-3H3;2*1H
InChIKeyBAWKFFXADBSUOC-UHFFFAOYSA-N
XLogP-5.46
TPSA52.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.78
LogP ≤ 5-5.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium dichloride with MolForge

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Related Compounds

[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-ethylazanium
CID 7597481
benzyl-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]azanium
CID 7581676
2-chloro-5-[(4-ethyl-2-methoxyphenoxy)methyl]pyridine
CID 103866434
[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-(1-phenylethyl)azanium chloride
CID 44665971
[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-cyclohexylazanium
CID 7600659
[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium
CID 7247646
3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium dichloride
CID 44666640
[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-(pyridin-4-ylmethyl)azanium
CID 7228193
3-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]propyl-dimethylazanium
CID 2227355
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine
CID 4719560
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17294027
N'-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4719927

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium dichloride?
The IUPAC name of 2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium dichloride (CID 44665781) is 2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium dichloride.
What is the SMILES notation for 2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium dichloride?
The canonical SMILES for 2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium dichloride is COc1cc(C[NH2+]CC[NH+](C)C)ccc1OCc1ccc(Cl)nc1.[Cl-].[Cl-].
What is the InChIKey of 2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium dichloride?
The InChIKey is BAWKFFXADBSUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2.2ClH/c1-22(2)9-8-20-11-14-4-6-16(17(10-14)23-3)24-13-15-5-7-18(19)21-12-15;;/h4-7,10,12,20H,8-9,11,13H2,1-3H3;2*1H.
What are the key properties of 2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium dichloride?
2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium dichloride has a molecular weight of 422.78 g/mol, XLogP of -5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium dichloride is sourced from PubChem (CID 44665781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).