methyl carbonate;1-methyl-3-propylimidazol-1-ium

C9H16N2O3 — CID 57369984

IUPACmethyl carbonate;1-methyl-3-propylimidazol-1-ium
SMILESCCCn1cc[n+](C)c1.COC(=O)[O-]
InChIInChI=1S/C7H13N2.C2H4O3/c1-3-4-9-6-5-8(2)7-9;1-5-2(3)4/h5-7H,3-4H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyABSPGMJUOBVQMZ-UHFFFAOYSA-M
MW200.24 g/mol
LogP-0.30
Rot. Bonds2

About methyl carbonate;1-methyl-3-propylimidazol-1-ium

methyl carbonate;1-methyl-3-propylimidazol-1-ium (PubChem CID 57369984) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is methyl carbonate;1-methyl-3-propylimidazol-1-ium.

Molecular Properties

Compound Namemethyl carbonate;1-methyl-3-propylimidazol-1-ium
PubChem CID57369984
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Namemethyl carbonate;1-methyl-3-propylimidazol-1-ium
SMILESCCCn1cc[n+](C)c1.COC(=O)[O-]
InChIInChI=1S/C7H13N2.C2H4O3/c1-3-4-9-6-5-8(2)7-9;1-5-2(3)4/h5-7H,3-4H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyABSPGMJUOBVQMZ-UHFFFAOYSA-M
XLogP-0.30
TPSA58.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl carbonate;1-methyl-3-propylimidazol-1-ium?
The IUPAC name of methyl carbonate;1-methyl-3-propylimidazol-1-ium (CID 57369984) is methyl carbonate;1-methyl-3-propylimidazol-1-ium.
What is the SMILES notation for methyl carbonate;1-methyl-3-propylimidazol-1-ium?
The canonical SMILES for methyl carbonate;1-methyl-3-propylimidazol-1-ium is CCCn1cc[n+](C)c1.COC(=O)[O-].
What is the InChIKey of methyl carbonate;1-methyl-3-propylimidazol-1-ium?
The InChIKey is ABSPGMJUOBVQMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2.C2H4O3/c1-3-4-9-6-5-8(2)7-9;1-5-2(3)4/h5-7H,3-4H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of methyl carbonate;1-methyl-3-propylimidazol-1-ium?
methyl carbonate;1-methyl-3-propylimidazol-1-ium has a molecular weight of 200.24 g/mol, XLogP of -0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl carbonate;1-methyl-3-propylimidazol-1-ium is sourced from PubChem (CID 57369984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).