[1-[(2-ethoxycarbonylphenyl)methyl]pyrrol-2-yl]methyl-trimethylazanium

C18H25N2O2+ — CID 15723705

IUPAC[1-[(2-ethoxycarbonylphenyl)methyl]pyrrol-2-yl]methyl-trimethylazanium
SMILESCCOC(=O)c1ccccc1Cn1cccc1C[N+](C)(C)C
InChIInChI=1S/C18H25N2O2/c1-5-22-18(21)17-11-7-6-9-15(17)13-19-12-8-10-16(19)14-20(2,3)4/h6-12H,5,13-14H2,1-4H3/q+1
InChIKeyDTTFEFJPVYQTKU-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.92
Rot. Bonds6

About [1-[(2-ethoxycarbonylphenyl)methyl]pyrrol-2-yl]methyl-trimethylazanium

[1-[(2-ethoxycarbonylphenyl)methyl]pyrrol-2-yl]methyl-trimethylazanium (PubChem CID 15723705) has the molecular formula C18H25N2O2+ and a molecular weight of 301.41 g/mol. Its IUPAC name is [1-[(2-ethoxycarbonylphenyl)methyl]pyrrol-2-yl]methyl-trimethylazanium.

Molecular Properties

Compound Name[1-[(2-ethoxycarbonylphenyl)methyl]pyrrol-2-yl]methyl-trimethylazanium
PubChem CID15723705
Molecular FormulaC18H25N2O2+
Molecular Weight301.41 g/mol
Exact Mass301.19
IUPAC Name[1-[(2-ethoxycarbonylphenyl)methyl]pyrrol-2-yl]methyl-trimethylazanium
SMILESCCOC(=O)c1ccccc1Cn1cccc1C[N+](C)(C)C
InChIInChI=1S/C18H25N2O2/c1-5-22-18(21)17-11-7-6-9-15(17)13-19-12-8-10-16(19)14-20(2,3)4/h6-12H,5,13-14H2,1-4H3/q+1
InChIKeyDTTFEFJPVYQTKU-UHFFFAOYSA-N
XLogP2.92
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

acetic acid;ethyl 2-ethylbenzoate
CID 162337312
methyl 1-[(2-ethoxycarbonylphenyl)methyl]indole-5-carboxylate
CID 142044532
ethyl 2-[(5-hydroxy-3-methylindol-1-yl)methyl]benzoate
CID 142044527
carbonic acid;ethyl 2-propylbenzoate
CID 174721035
ethyl 2-[(1-propylpyrrol-2-yl)methylamino]benzoate
CID 66412680
ethyl 3-ethyl-2-hydroxybenzoate
CID 101432634
ethyl 2-[[5-(2-ethoxy-2-oxoethoxy)indol-1-yl]methyl]benzoate
CID 139943062
ethyl 2-(2-bromoprop-2-enyl)benzoate
CID 24721796
ethyl 2-(phenoxymethyl)benzoate
CID 14674220
methyl 2-[[3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate
CID 7287502
ethyl 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 105421948
ethyl 1-[(2-bromo-3-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 105421975

Frequently Asked Questions

What is the IUPAC name of [1-[(2-ethoxycarbonylphenyl)methyl]pyrrol-2-yl]methyl-trimethylazanium?
The IUPAC name of [1-[(2-ethoxycarbonylphenyl)methyl]pyrrol-2-yl]methyl-trimethylazanium (CID 15723705) is [1-[(2-ethoxycarbonylphenyl)methyl]pyrrol-2-yl]methyl-trimethylazanium.
What is the SMILES notation for [1-[(2-ethoxycarbonylphenyl)methyl]pyrrol-2-yl]methyl-trimethylazanium?
The canonical SMILES for [1-[(2-ethoxycarbonylphenyl)methyl]pyrrol-2-yl]methyl-trimethylazanium is CCOC(=O)c1ccccc1Cn1cccc1C[N+](C)(C)C.
What is the InChIKey of [1-[(2-ethoxycarbonylphenyl)methyl]pyrrol-2-yl]methyl-trimethylazanium?
The InChIKey is DTTFEFJPVYQTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N2O2/c1-5-22-18(21)17-11-7-6-9-15(17)13-19-12-8-10-16(19)14-20(2,3)4/h6-12H,5,13-14H2,1-4H3/q+1.
What are the key properties of [1-[(2-ethoxycarbonylphenyl)methyl]pyrrol-2-yl]methyl-trimethylazanium?
[1-[(2-ethoxycarbonylphenyl)methyl]pyrrol-2-yl]methyl-trimethylazanium has a molecular weight of 301.41 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-ethoxycarbonylphenyl)methyl]pyrrol-2-yl]methyl-trimethylazanium is sourced from PubChem (CID 15723705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).