1,3-bis(3-methoxypropyl)imidazol-1-ium;prop-2-enoate

C14H24N2O4 — CID 169209881

IUPAC1,3-bis(3-methoxypropyl)imidazol-1-ium;prop-2-enoate
SMILESC=CC(=O)[O-].COCCCn1cc[n+](CCCOC)c1
InChIInChI=1S/C11H21N2O2.C3H4O2/c1-14-9-3-5-12-7-8-13(11-12)6-4-10-15-2;1-2-3(4)5/h7-8,11H,3-6,9-10H2,1-2H3;2H,1H2,(H,4,5)/q+1;/p-1
InChIKeyLAAKEPLWFRUYJP-UHFFFAOYSA-M
MW284.36 g/mol
LogP-0.23
Rot. Bonds9

About 1,3-bis(3-methoxypropyl)imidazol-1-ium;prop-2-enoate

1,3-bis(3-methoxypropyl)imidazol-1-ium;prop-2-enoate (PubChem CID 169209881) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1,3-bis(3-methoxypropyl)imidazol-1-ium;prop-2-enoate.

Molecular Properties

Compound Name1,3-bis(3-methoxypropyl)imidazol-1-ium;prop-2-enoate
PubChem CID169209881
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name1,3-bis(3-methoxypropyl)imidazol-1-ium;prop-2-enoate
SMILESC=CC(=O)[O-].COCCCn1cc[n+](CCCOC)c1
InChIInChI=1S/C11H21N2O2.C3H4O2/c1-14-9-3-5-12-7-8-13(11-12)6-4-10-15-2;1-2-3(4)5/h7-8,11H,3-6,9-10H2,1-2H3;2H,1H2,(H,4,5)/q+1;/p-1
InChIKeyLAAKEPLWFRUYJP-UHFFFAOYSA-M
XLogP-0.23
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(3-methoxypropyl)imidazol-1-ium;propanoate
CID 170168110
6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium-1-yl]hexanoate
CID 166450120
1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium iodide
CID 87189348
1,3-bis(6-prop-2-enoxyhexyl)imidazol-1-ium
CID 170168208
1,3-bis(3-butoxypropyl)imidazol-1-ium hydroxide
CID 169209876
1,3-bis(3-pentoxypropyl)imidazol-1-ium
CID 170168188
1,3-dioctylimidazol-1-ium acetate
CID 142550854
4-(3-butylimidazol-1-ium-1-yl)butanoate
CID 165151907
1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium
CID 118040993
6-(3-ethylimidazol-1-ium-1-yl)hexyl prop-2-enoate
CID 87382982
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-methoxypropyl)imidazol-1-ium;prop-2-enoate?
The IUPAC name of 1,3-bis(3-methoxypropyl)imidazol-1-ium;prop-2-enoate (CID 169209881) is 1,3-bis(3-methoxypropyl)imidazol-1-ium;prop-2-enoate.
What is the SMILES notation for 1,3-bis(3-methoxypropyl)imidazol-1-ium;prop-2-enoate?
The canonical SMILES for 1,3-bis(3-methoxypropyl)imidazol-1-ium;prop-2-enoate is C=CC(=O)[O-].COCCCn1cc[n+](CCCOC)c1.
What is the InChIKey of 1,3-bis(3-methoxypropyl)imidazol-1-ium;prop-2-enoate?
The InChIKey is LAAKEPLWFRUYJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21N2O2.C3H4O2/c1-14-9-3-5-12-7-8-13(11-12)6-4-10-15-2;1-2-3(4)5/h7-8,11H,3-6,9-10H2,1-2H3;2H,1H2,(H,4,5)/q+1;/p-1.
What are the key properties of 1,3-bis(3-methoxypropyl)imidazol-1-ium;prop-2-enoate?
1,3-bis(3-methoxypropyl)imidazol-1-ium;prop-2-enoate has a molecular weight of 284.36 g/mol, XLogP of -0.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-methoxypropyl)imidazol-1-ium;prop-2-enoate is sourced from PubChem (CID 169209881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).