3-(3-butylimidazol-1-ium-1-yl)propylcarbamic acid

C11H20N3O2+ — CID 58850403

IUPAC3-(3-butylimidazol-1-ium-1-yl)propylcarbamic acid
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/p+1
InChIKeyVKLPZEJBUIRXLP-UHFFFAOYSA-O
MW226.30 g/mol
LogP1.23
Rot. Bonds7

About 3-(3-butylimidazol-1-ium-1-yl)propylcarbamic acid

3-(3-butylimidazol-1-ium-1-yl)propylcarbamic acid (PubChem CID 58850403) has the molecular formula C11H20N3O2+ and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-(3-butylimidazol-1-ium-1-yl)propylcarbamic acid.

Molecular Properties

Compound Name3-(3-butylimidazol-1-ium-1-yl)propylcarbamic acid
PubChem CID58850403
Molecular FormulaC11H20N3O2+
Molecular Weight226.30 g/mol
Exact Mass226.16
IUPAC Name3-(3-butylimidazol-1-ium-1-yl)propylcarbamic acid
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/p+1
InChIKeyVKLPZEJBUIRXLP-UHFFFAOYSA-O
XLogP1.23
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-(3-butylimidazol-1-ium-1-yl)propylcarbamic acid?
The IUPAC name of 3-(3-butylimidazol-1-ium-1-yl)propylcarbamic acid (CID 58850403) is 3-(3-butylimidazol-1-ium-1-yl)propylcarbamic acid.
What is the SMILES notation for 3-(3-butylimidazol-1-ium-1-yl)propylcarbamic acid?
The canonical SMILES for 3-(3-butylimidazol-1-ium-1-yl)propylcarbamic acid is CCCCn1cc[n+](CCCNC(=O)O)c1.
What is the InChIKey of 3-(3-butylimidazol-1-ium-1-yl)propylcarbamic acid?
The InChIKey is VKLPZEJBUIRXLP-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 3-(3-butylimidazol-1-ium-1-yl)propylcarbamic acid?
3-(3-butylimidazol-1-ium-1-yl)propylcarbamic acid has a molecular weight of 226.30 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butylimidazol-1-ium-1-yl)propylcarbamic acid is sourced from PubChem (CID 58850403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).