4-[[2-ethyl-3-[(3,4,5-trimethoxyphenyl)methyl]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride

C24H31ClN4O3 — CID 70394700

IUPAC4-[[2-ethyl-3-[(3,4,5-trimethoxyphenyl)methyl]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
SMILESCCc1n(N=Cc2ccc(N(C)C)cc2)cc[n+]1Cc1cc(OC)c(OC)c(OC)c1.[Cl-]
InChIInChI=1S/C24H31N4O3.ClH/c1-7-23-27(17-19-14-21(29-4)24(31-6)22(15-19)30-5)12-13-28(23)25-16-18-8-10-20(11-9-18)26(2)3;/h8-16H,7,17H2,1-6H3;1H/q+1;/p-1
InChIKeyIDGSCWYFIDDBPQ-UHFFFAOYSA-M
MW458.99 g/mol
LogP0.36
Rot. Bonds9

About 4-[[2-ethyl-3-[(3,4,5-trimethoxyphenyl)methyl]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride

4-[[2-ethyl-3-[(3,4,5-trimethoxyphenyl)methyl]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride (PubChem CID 70394700) has the molecular formula C24H31ClN4O3 and a molecular weight of 458.99 g/mol. Its IUPAC name is 4-[[2-ethyl-3-[(3,4,5-trimethoxyphenyl)methyl]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride.

Molecular Properties

Compound Name4-[[2-ethyl-3-[(3,4,5-trimethoxyphenyl)methyl]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
PubChem CID70394700
Molecular FormulaC24H31ClN4O3
Molecular Weight458.99 g/mol
Exact Mass458.21
IUPAC Name4-[[2-ethyl-3-[(3,4,5-trimethoxyphenyl)methyl]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
SMILESCCc1n(N=Cc2ccc(N(C)C)cc2)cc[n+]1Cc1cc(OC)c(OC)c(OC)c1.[Cl-]
InChIInChI=1S/C24H31N4O3.ClH/c1-7-23-27(17-19-14-21(29-4)24(31-6)22(15-19)30-5)12-13-28(23)25-16-18-8-10-20(11-9-18)26(2)3;/h8-16H,7,17H2,1-6H3;1H/q+1;/p-1
InChIKeyIDGSCWYFIDDBPQ-UHFFFAOYSA-M
XLogP0.36
TPSA52.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[[2-ethyl-3-[(3,4,5-trimethoxyphenyl)methyl]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride?
The IUPAC name of 4-[[2-ethyl-3-[(3,4,5-trimethoxyphenyl)methyl]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride (CID 70394700) is 4-[[2-ethyl-3-[(3,4,5-trimethoxyphenyl)methyl]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride.
What is the SMILES notation for 4-[[2-ethyl-3-[(3,4,5-trimethoxyphenyl)methyl]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride?
The canonical SMILES for 4-[[2-ethyl-3-[(3,4,5-trimethoxyphenyl)methyl]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride is CCc1n(N=Cc2ccc(N(C)C)cc2)cc[n+]1Cc1cc(OC)c(OC)c(OC)c1.[Cl-].
What is the InChIKey of 4-[[2-ethyl-3-[(3,4,5-trimethoxyphenyl)methyl]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride?
The InChIKey is IDGSCWYFIDDBPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H31N4O3.ClH/c1-7-23-27(17-19-14-21(29-4)24(31-6)22(15-19)30-5)12-13-28(23)25-16-18-8-10-20(11-9-18)26(2)3;/h8-16H,7,17H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 4-[[2-ethyl-3-[(3,4,5-trimethoxyphenyl)methyl]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride?
4-[[2-ethyl-3-[(3,4,5-trimethoxyphenyl)methyl]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride has a molecular weight of 458.99 g/mol, XLogP of 0.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-ethyl-3-[(3,4,5-trimethoxyphenyl)methyl]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride is sourced from PubChem (CID 70394700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).