diethyl 3-methyl-5-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-1H-pyrrole-2,4-dicarboxylate chloride

C22H31ClN2O4 — CID 43001087

IUPACdiethyl 3-methyl-5-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-1H-pyrrole-2,4-dicarboxylate chloride
SMILESCCOC(=O)c1[nH]c(C[n+]2ccc(C(CC)CC)cc2)c(C(=O)OCC)c1C.[Cl-]
InChIInChI=1S/C22H30N2O4.ClH/c1-6-16(7-2)17-10-12-24(13-11-17)14-18-19(21(25)27-8-3)15(5)20(23-18)22(26)28-9-4;/h10-13,16H,6-9,14H2,1-5H3;1H
InChIKeyBSJVSEUPLBKTFQ-UHFFFAOYSA-N
MW422.95 g/mol
LogP0.92
Rot. Bonds9

About diethyl 3-methyl-5-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-1H-pyrrole-2,4-dicarboxylate chloride

diethyl 3-methyl-5-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-1H-pyrrole-2,4-dicarboxylate chloride (PubChem CID 43001087) has the molecular formula C22H31ClN2O4 and a molecular weight of 422.95 g/mol. Its IUPAC name is diethyl 3-methyl-5-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-1H-pyrrole-2,4-dicarboxylate chloride.

Molecular Properties

Compound Namediethyl 3-methyl-5-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-1H-pyrrole-2,4-dicarboxylate chloride
PubChem CID43001087
Molecular FormulaC22H31ClN2O4
Molecular Weight422.95 g/mol
Exact Mass422.20
IUPAC Namediethyl 3-methyl-5-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-1H-pyrrole-2,4-dicarboxylate chloride
SMILESCCOC(=O)c1[nH]c(C[n+]2ccc(C(CC)CC)cc2)c(C(=O)OCC)c1C.[Cl-]
InChIInChI=1S/C22H30N2O4.ClH/c1-6-16(7-2)17-10-12-24(13-11-17)14-18-19(21(25)27-8-3)15(5)20(23-18)22(26)28-9-4;/h10-13,16H,6-9,14H2,1-5H3;1H
InChIKeyBSJVSEUPLBKTFQ-UHFFFAOYSA-N
XLogP0.92
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.95
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-(butanoyloxymethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 2123496
diethyl 5-[(4-hydroxybenzoyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 22107913
diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 5079460
2-O-ethyl 4-O-[(1R)-1-(4-fluorophenyl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198339
2-O-tert-butyl 4-O-ethyl 5-(aminomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-methylpyridine
CID 142237751
diethyl 5-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 3934324
diethyl 5-[[(2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 98215372
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026
ethyl 5-[5-[4-[5-(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrol-2-yl]-2,3-dimethyl-4-oxobutanoyl]-3,4-dimethyl-1H-pyrrol-2-yl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 102398462
2-O-ethyl 4-O-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198418
ethyl 4-acetyl-5-(1H-indol-3-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 22902292
4-O-[(1S)-1-(2-chlorophenyl)ethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198823

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-1H-pyrrole-2,4-dicarboxylate chloride?
The IUPAC name of diethyl 3-methyl-5-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-1H-pyrrole-2,4-dicarboxylate chloride (CID 43001087) is diethyl 3-methyl-5-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-1H-pyrrole-2,4-dicarboxylate chloride.
What is the SMILES notation for diethyl 3-methyl-5-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-1H-pyrrole-2,4-dicarboxylate chloride?
The canonical SMILES for diethyl 3-methyl-5-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-1H-pyrrole-2,4-dicarboxylate chloride is CCOC(=O)c1[nH]c(C[n+]2ccc(C(CC)CC)cc2)c(C(=O)OCC)c1C.[Cl-].
What is the InChIKey of diethyl 3-methyl-5-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-1H-pyrrole-2,4-dicarboxylate chloride?
The InChIKey is BSJVSEUPLBKTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4.ClH/c1-6-16(7-2)17-10-12-24(13-11-17)14-18-19(21(25)27-8-3)15(5)20(23-18)22(26)28-9-4;/h10-13,16H,6-9,14H2,1-5H3;1H.
What are the key properties of diethyl 3-methyl-5-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-1H-pyrrole-2,4-dicarboxylate chloride?
diethyl 3-methyl-5-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-1H-pyrrole-2,4-dicarboxylate chloride has a molecular weight of 422.95 g/mol, XLogP of 0.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-1H-pyrrole-2,4-dicarboxylate chloride is sourced from PubChem (CID 43001087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).