tert-butyl N-[3-(3-methylimidazol-3-ium-1-yl)propyl]carbamate

C12H22N3O2+ — CID 131964391

IUPACtert-butyl N-[3-(3-methylimidazol-3-ium-1-yl)propyl]carbamate
SMILESC[n+]1ccn(CCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H21N3O2/c1-12(2,3)17-11(16)13-6-5-7-15-9-8-14(4)10-15/h8-10H,5-7H2,1-4H3/p+1
InChIKeyGEZPQJRDSRCFEW-UHFFFAOYSA-O
MW240.33 g/mol
LogP1.23
Rot. Bonds4

About tert-butyl N-[3-(3-methylimidazol-3-ium-1-yl)propyl]carbamate

tert-butyl N-[3-(3-methylimidazol-3-ium-1-yl)propyl]carbamate (PubChem CID 131964391) has the molecular formula C12H22N3O2+ and a molecular weight of 240.33 g/mol. Its IUPAC name is tert-butyl N-[3-(3-methylimidazol-3-ium-1-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-methylimidazol-3-ium-1-yl)propyl]carbamate
PubChem CID131964391
Molecular FormulaC12H22N3O2+
Molecular Weight240.33 g/mol
Exact Mass240.17
IUPAC Nametert-butyl N-[3-(3-methylimidazol-3-ium-1-yl)propyl]carbamate
SMILESC[n+]1ccn(CCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H21N3O2/c1-12(2,3)17-11(16)13-6-5-7-15-9-8-14(4)10-15/h8-10H,5-7H2,1-4H3/p+1
InChIKeyGEZPQJRDSRCFEW-UHFFFAOYSA-O
XLogP1.23
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.23
H-Bond Donors ≤ 51
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-methylimidazol-3-ium-1-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-methylimidazol-3-ium-1-yl)propyl]carbamate (CID 131964391) is tert-butyl N-[3-(3-methylimidazol-3-ium-1-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-methylimidazol-3-ium-1-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-methylimidazol-3-ium-1-yl)propyl]carbamate is C[n+]1ccn(CCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-(3-methylimidazol-3-ium-1-yl)propyl]carbamate?
The InChIKey is GEZPQJRDSRCFEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21N3O2/c1-12(2,3)17-11(16)13-6-5-7-15-9-8-14(4)10-15/h8-10H,5-7H2,1-4H3/p+1.
What are the key properties of tert-butyl N-[3-(3-methylimidazol-3-ium-1-yl)propyl]carbamate?
tert-butyl N-[3-(3-methylimidazol-3-ium-1-yl)propyl]carbamate has a molecular weight of 240.33 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-methylimidazol-3-ium-1-yl)propyl]carbamate is sourced from PubChem (CID 131964391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).