1-[2-[(5-chloro-4-methoxy-2-methylphenoxy)methyl]-3-methoxyphenyl]-3-methyltriazet-3-ium-4-one

C18H19ClN3O4+ — CID 123626917

IUPAC1-[2-[(5-chloro-4-methoxy-2-methylphenoxy)methyl]-3-methoxyphenyl]-3-methyltriazet-3-ium-4-one
SMILESCOc1cc(C)c(OCc2c(OC)cccc2N2N=[N+](C)C2=O)cc1Cl
InChIInChI=1S/C18H19ClN3O4/c1-11-8-17(25-4)13(19)9-16(11)26-10-12-14(6-5-7-15(12)24-3)22-18(23)21(2)20-22/h5-9H,10H2,1-4H3/q+1
InChIKeyKPUCUDRGFGJARN-UHFFFAOYSA-N
MW376.82 g/mol
LogP4.19
Rot. Bonds6

About 1-[2-[(5-chloro-4-methoxy-2-methylphenoxy)methyl]-3-methoxyphenyl]-3-methyltriazet-3-ium-4-one

1-[2-[(5-chloro-4-methoxy-2-methylphenoxy)methyl]-3-methoxyphenyl]-3-methyltriazet-3-ium-4-one (PubChem CID 123626917) has the molecular formula C18H19ClN3O4+ and a molecular weight of 376.82 g/mol. Its IUPAC name is 1-[2-[(5-chloro-4-methoxy-2-methylphenoxy)methyl]-3-methoxyphenyl]-3-methyltriazet-3-ium-4-one.

Molecular Properties

Compound Name1-[2-[(5-chloro-4-methoxy-2-methylphenoxy)methyl]-3-methoxyphenyl]-3-methyltriazet-3-ium-4-one
PubChem CID123626917
Molecular FormulaC18H19ClN3O4+
Molecular Weight376.82 g/mol
Exact Mass376.11
IUPAC Name1-[2-[(5-chloro-4-methoxy-2-methylphenoxy)methyl]-3-methoxyphenyl]-3-methyltriazet-3-ium-4-one
SMILESCOc1cc(C)c(OCc2c(OC)cccc2N2N=[N+](C)C2=O)cc1Cl
InChIInChI=1S/C18H19ClN3O4/c1-11-8-17(25-4)13(19)9-16(11)26-10-12-14(6-5-7-15(12)24-3)22-18(23)21(2)20-22/h5-9H,10H2,1-4H3/q+1
InChIKeyKPUCUDRGFGJARN-UHFFFAOYSA-N
XLogP4.19
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-chloro-4-methoxy-2-methylphenoxy)methyl]-3-methoxyphenyl]-3-methyltriazet-3-ium-4-one?
The IUPAC name of 1-[2-[(5-chloro-4-methoxy-2-methylphenoxy)methyl]-3-methoxyphenyl]-3-methyltriazet-3-ium-4-one (CID 123626917) is 1-[2-[(5-chloro-4-methoxy-2-methylphenoxy)methyl]-3-methoxyphenyl]-3-methyltriazet-3-ium-4-one.
What is the SMILES notation for 1-[2-[(5-chloro-4-methoxy-2-methylphenoxy)methyl]-3-methoxyphenyl]-3-methyltriazet-3-ium-4-one?
The canonical SMILES for 1-[2-[(5-chloro-4-methoxy-2-methylphenoxy)methyl]-3-methoxyphenyl]-3-methyltriazet-3-ium-4-one is COc1cc(C)c(OCc2c(OC)cccc2N2N=[N+](C)C2=O)cc1Cl.
What is the InChIKey of 1-[2-[(5-chloro-4-methoxy-2-methylphenoxy)methyl]-3-methoxyphenyl]-3-methyltriazet-3-ium-4-one?
The InChIKey is KPUCUDRGFGJARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN3O4/c1-11-8-17(25-4)13(19)9-16(11)26-10-12-14(6-5-7-15(12)24-3)22-18(23)21(2)20-22/h5-9H,10H2,1-4H3/q+1.
What are the key properties of 1-[2-[(5-chloro-4-methoxy-2-methylphenoxy)methyl]-3-methoxyphenyl]-3-methyltriazet-3-ium-4-one?
1-[2-[(5-chloro-4-methoxy-2-methylphenoxy)methyl]-3-methoxyphenyl]-3-methyltriazet-3-ium-4-one has a molecular weight of 376.82 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-chloro-4-methoxy-2-methylphenoxy)methyl]-3-methoxyphenyl]-3-methyltriazet-3-ium-4-one is sourced from PubChem (CID 123626917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).