N-[3-(3-butylimidazol-1-ium-1-yl)propyl]carbamate

C11H19N3O2 — CID 58850402

IUPACN-[3-(3-butylimidazol-1-ium-1-yl)propyl]carbamate
SMILESCCCCn1cc[n+](CCCNC(=O)[O-])c1
InChIInChI=1S/C11H19N3O2/c1-2-3-6-13-8-9-14(10-13)7-4-5-12-11(15)16/h8-10,12H,2-7H2,1H3
InChIKeyVKLPZEJBUIRXLP-UHFFFAOYSA-N
MW225.29 g/mol
LogP-0.10
Rot. Bonds7

About N-[3-(3-butylimidazol-1-ium-1-yl)propyl]carbamate

N-[3-(3-butylimidazol-1-ium-1-yl)propyl]carbamate (PubChem CID 58850402) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is N-[3-(3-butylimidazol-1-ium-1-yl)propyl]carbamate.

Molecular Properties

Compound NameN-[3-(3-butylimidazol-1-ium-1-yl)propyl]carbamate
PubChem CID58850402
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC NameN-[3-(3-butylimidazol-1-ium-1-yl)propyl]carbamate
SMILESCCCCn1cc[n+](CCCNC(=O)[O-])c1
InChIInChI=1S/C11H19N3O2/c1-2-3-6-13-8-9-14(10-13)7-4-5-12-11(15)16/h8-10,12H,2-7H2,1H3
InChIKeyVKLPZEJBUIRXLP-UHFFFAOYSA-N
XLogP-0.10
TPSA60.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 5-0.10
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-butylimidazol-1-ium-1-yl)propyl]carbamate?
The IUPAC name of N-[3-(3-butylimidazol-1-ium-1-yl)propyl]carbamate (CID 58850402) is N-[3-(3-butylimidazol-1-ium-1-yl)propyl]carbamate.
What is the SMILES notation for N-[3-(3-butylimidazol-1-ium-1-yl)propyl]carbamate?
The canonical SMILES for N-[3-(3-butylimidazol-1-ium-1-yl)propyl]carbamate is CCCCn1cc[n+](CCCNC(=O)[O-])c1.
What is the InChIKey of N-[3-(3-butylimidazol-1-ium-1-yl)propyl]carbamate?
The InChIKey is VKLPZEJBUIRXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-2-3-6-13-8-9-14(10-13)7-4-5-12-11(15)16/h8-10,12H,2-7H2,1H3.
What are the key properties of N-[3-(3-butylimidazol-1-ium-1-yl)propyl]carbamate?
N-[3-(3-butylimidazol-1-ium-1-yl)propyl]carbamate has a molecular weight of 225.29 g/mol, XLogP of -0.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-butylimidazol-1-ium-1-yl)propyl]carbamate is sourced from PubChem (CID 58850402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).