butyl 2-benzyl-1-methyl-2-[1-(3-methylimidazol-3-ium-1-yl)propyl]cyclopropane-1-carboxylate

C23H33N2O2+ — CID 23386398

IUPACbutyl 2-benzyl-1-methyl-2-[1-(3-methylimidazol-3-ium-1-yl)propyl]cyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1(C)CC1(Cc1ccccc1)C(CC)n1cc[n+](C)c1
InChIInChI=1S/C23H33N2O2/c1-5-7-15-27-21(26)22(3)17-23(22,16-19-11-9-8-10-12-19)20(6-2)25-14-13-24(4)18-25/h8-14,18,20H,5-7,15-17H2,1-4H3/q+1
InChIKeyRPZJZDKIPLKGNZ-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.25
Rot. Bonds9

About butyl 2-benzyl-1-methyl-2-[1-(3-methylimidazol-3-ium-1-yl)propyl]cyclopropane-1-carboxylate

butyl 2-benzyl-1-methyl-2-[1-(3-methylimidazol-3-ium-1-yl)propyl]cyclopropane-1-carboxylate (PubChem CID 23386398) has the molecular formula C23H33N2O2+ and a molecular weight of 369.53 g/mol. Its IUPAC name is butyl 2-benzyl-1-methyl-2-[1-(3-methylimidazol-3-ium-1-yl)propyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namebutyl 2-benzyl-1-methyl-2-[1-(3-methylimidazol-3-ium-1-yl)propyl]cyclopropane-1-carboxylate
PubChem CID23386398
Molecular FormulaC23H33N2O2+
Molecular Weight369.53 g/mol
Exact Mass369.25
IUPAC Namebutyl 2-benzyl-1-methyl-2-[1-(3-methylimidazol-3-ium-1-yl)propyl]cyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1(C)CC1(Cc1ccccc1)C(CC)n1cc[n+](C)c1
InChIInChI=1S/C23H33N2O2/c1-5-7-15-27-21(26)22(3)17-23(22,16-19-11-9-8-10-12-19)20(6-2)25-14-13-24(4)18-25/h8-14,18,20H,5-7,15-17H2,1-4H3/q+1
InChIKeyRPZJZDKIPLKGNZ-UHFFFAOYSA-N
XLogP4.25
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 2-benzyl-1-methyl-2-[1-(3-methylimidazol-3-ium-1-yl)propyl]cyclopropane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-O-benzyl 1-O-pentyl 2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
CID 87076293
3-O-benzyl 1-O-methyl (2S)-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
CID 87076056
butyl 1-benzylcyclohex-3-ene-1-carboxylate
CID 67113282
heptyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044646
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955
2-ethoxy-2-(3-methylimidazol-3-ium-1-yl)acetic acid;hydrochloride
CID 175114861
butyl 3-phenyl-2-sulfanylpropanoate
CID 107018160
dipentyl fluorene-9,9-dicarboxylate
CID 126715860
butyl 3-(benzylamino)-3-phenylpropanoate
CID 69218913
pentyl (2S)-2-phenylpropanoate
CID 70845237
benzyl acetate;butyl acetate
CID 158391193

Frequently Asked Questions

What is the IUPAC name of butyl 2-benzyl-1-methyl-2-[1-(3-methylimidazol-3-ium-1-yl)propyl]cyclopropane-1-carboxylate?
The IUPAC name of butyl 2-benzyl-1-methyl-2-[1-(3-methylimidazol-3-ium-1-yl)propyl]cyclopropane-1-carboxylate (CID 23386398) is butyl 2-benzyl-1-methyl-2-[1-(3-methylimidazol-3-ium-1-yl)propyl]cyclopropane-1-carboxylate.
What is the SMILES notation for butyl 2-benzyl-1-methyl-2-[1-(3-methylimidazol-3-ium-1-yl)propyl]cyclopropane-1-carboxylate?
The canonical SMILES for butyl 2-benzyl-1-methyl-2-[1-(3-methylimidazol-3-ium-1-yl)propyl]cyclopropane-1-carboxylate is CCCCOC(=O)C1(C)CC1(Cc1ccccc1)C(CC)n1cc[n+](C)c1.
What is the InChIKey of butyl 2-benzyl-1-methyl-2-[1-(3-methylimidazol-3-ium-1-yl)propyl]cyclopropane-1-carboxylate?
The InChIKey is RPZJZDKIPLKGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N2O2/c1-5-7-15-27-21(26)22(3)17-23(22,16-19-11-9-8-10-12-19)20(6-2)25-14-13-24(4)18-25/h8-14,18,20H,5-7,15-17H2,1-4H3/q+1.
What are the key properties of butyl 2-benzyl-1-methyl-2-[1-(3-methylimidazol-3-ium-1-yl)propyl]cyclopropane-1-carboxylate?
butyl 2-benzyl-1-methyl-2-[1-(3-methylimidazol-3-ium-1-yl)propyl]cyclopropane-1-carboxylate has a molecular weight of 369.53 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-benzyl-1-methyl-2-[1-(3-methylimidazol-3-ium-1-yl)propyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 23386398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).