1,3-bis(3-methoxypropyl)imidazol-1-ium;propanoate

C14H26N2O4 — CID 170168110

IUPAC1,3-bis(3-methoxypropyl)imidazol-1-ium;propanoate
SMILESCCC(=O)[O-].COCCCn1cc[n+](CCCOC)c1
InChIInChI=1S/C11H21N2O2.C3H6O2/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;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyDIAFPXCCHMKGBR-UHFFFAOYSA-M
MW286.37 g/mol
LogP-0.01
Rot. Bonds9

About 1,3-bis(3-methoxypropyl)imidazol-1-ium;propanoate

1,3-bis(3-methoxypropyl)imidazol-1-ium;propanoate (PubChem CID 170168110) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1,3-bis(3-methoxypropyl)imidazol-1-ium;propanoate.

Molecular Properties

Compound Name1,3-bis(3-methoxypropyl)imidazol-1-ium;propanoate
PubChem CID170168110
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name1,3-bis(3-methoxypropyl)imidazol-1-ium;propanoate
SMILESCCC(=O)[O-].COCCCn1cc[n+](CCCOC)c1
InChIInChI=1S/C11H21N2O2.C3H6O2/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;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyDIAFPXCCHMKGBR-UHFFFAOYSA-M
XLogP-0.01
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1,3-bis(3-methoxypropyl)imidazol-1-ium;prop-2-enoate
CID 169209881
1,3-dioctylimidazol-1-ium acetate
CID 142550854
6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium-1-yl]hexanoate
CID 166450120
4-(3-butylimidazol-1-ium-1-yl)butanoate
CID 165151907
1,3-bis(3-butoxypropyl)imidazol-1-ium hydroxide
CID 169209876
1,3-bis(3-pentoxypropyl)imidazol-1-ium
CID 170168188
1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium iodide
CID 87189348
1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium
CID 118040993
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-methoxypropyl)imidazol-1-ium;propanoate?
The IUPAC name of 1,3-bis(3-methoxypropyl)imidazol-1-ium;propanoate (CID 170168110) is 1,3-bis(3-methoxypropyl)imidazol-1-ium;propanoate.
What is the SMILES notation for 1,3-bis(3-methoxypropyl)imidazol-1-ium;propanoate?
The canonical SMILES for 1,3-bis(3-methoxypropyl)imidazol-1-ium;propanoate is CCC(=O)[O-].COCCCn1cc[n+](CCCOC)c1.
What is the InChIKey of 1,3-bis(3-methoxypropyl)imidazol-1-ium;propanoate?
The InChIKey is DIAFPXCCHMKGBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21N2O2.C3H6O2/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;2H2,1H3,(H,4,5)/q+1;/p-1.
What are the key properties of 1,3-bis(3-methoxypropyl)imidazol-1-ium;propanoate?
1,3-bis(3-methoxypropyl)imidazol-1-ium;propanoate has a molecular weight of 286.37 g/mol, XLogP of -0.01, 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;propanoate is sourced from PubChem (CID 170168110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).