12-(3-ethylimidazol-1-ium-1-yl)dodecyl prop-2-enoate bromide

C20H35BrN2O2 — CID 87382533

IUPAC12-(3-ethylimidazol-1-ium-1-yl)dodecyl prop-2-enoate bromide
SMILESC=CC(=O)OCCCCCCCCCCCC[n+]1ccn(CC)c1.[Br-]
InChIInChI=1S/C20H35N2O2.BrH/c1-3-20(23)24-18-14-12-10-8-6-5-7-9-11-13-15-22-17-16-21(4-2)19-22;/h3,16-17,19H,1,4-15,18H2,2H3;1H/q+1;/p-1
InChIKeyDUWCPVAQZKBJNY-UHFFFAOYSA-M
MW415.42 g/mol
LogP1.43
Rot. Bonds15

About 12-(3-ethylimidazol-1-ium-1-yl)dodecyl prop-2-enoate bromide

12-(3-ethylimidazol-1-ium-1-yl)dodecyl prop-2-enoate bromide (PubChem CID 87382533) has the molecular formula C20H35BrN2O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 12-(3-ethylimidazol-1-ium-1-yl)dodecyl prop-2-enoate bromide.

Molecular Properties

Compound Name12-(3-ethylimidazol-1-ium-1-yl)dodecyl prop-2-enoate bromide
PubChem CID87382533
Molecular FormulaC20H35BrN2O2
Molecular Weight415.42 g/mol
Exact Mass414.19
IUPAC Name12-(3-ethylimidazol-1-ium-1-yl)dodecyl prop-2-enoate bromide
SMILESC=CC(=O)OCCCCCCCCCCCC[n+]1ccn(CC)c1.[Br-]
InChIInChI=1S/C20H35N2O2.BrH/c1-3-20(23)24-18-14-12-10-8-6-5-7-9-11-13-15-22-17-16-21(4-2)19-22;/h3,16-17,19H,1,4-15,18H2,2H3;1H/q+1;/p-1
InChIKeyDUWCPVAQZKBJNY-UHFFFAOYSA-M
XLogP1.43
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

6-(3-ethylimidazol-1-ium-1-yl)hexyl prop-2-enoate
CID 87382982
2-(3-ethylimidazol-1-ium-1-yl)ethyl prop-2-enoate
CID 101336893
1-ethyl-3-undecylimidazol-3-ium
CID 87807837
1-ethyl-3-nonadecylimidazol-3-ium
CID 87810884
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
4-(3-methylimidazol-3-ium-1-yl)butyl prop-2-enoate tetrafluoroborate
CID 139999947
1,3-bis(6-prop-2-enoxyhexyl)imidazol-1-ium
CID 170168208
pentatriacontyl prop-2-enoate
CID 141309454
decyl prop-2-enoate
CID 162172023
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
1-butyl-3-ethylimidazol-1-ium
CID 10313448

Frequently Asked Questions

What is the IUPAC name of 12-(3-ethylimidazol-1-ium-1-yl)dodecyl prop-2-enoate bromide?
The IUPAC name of 12-(3-ethylimidazol-1-ium-1-yl)dodecyl prop-2-enoate bromide (CID 87382533) is 12-(3-ethylimidazol-1-ium-1-yl)dodecyl prop-2-enoate bromide.
What is the SMILES notation for 12-(3-ethylimidazol-1-ium-1-yl)dodecyl prop-2-enoate bromide?
The canonical SMILES for 12-(3-ethylimidazol-1-ium-1-yl)dodecyl prop-2-enoate bromide is C=CC(=O)OCCCCCCCCCCCC[n+]1ccn(CC)c1.[Br-].
What is the InChIKey of 12-(3-ethylimidazol-1-ium-1-yl)dodecyl prop-2-enoate bromide?
The InChIKey is DUWCPVAQZKBJNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H35N2O2.BrH/c1-3-20(23)24-18-14-12-10-8-6-5-7-9-11-13-15-22-17-16-21(4-2)19-22;/h3,16-17,19H,1,4-15,18H2,2H3;1H/q+1;/p-1.
What are the key properties of 12-(3-ethylimidazol-1-ium-1-yl)dodecyl prop-2-enoate bromide?
12-(3-ethylimidazol-1-ium-1-yl)dodecyl prop-2-enoate bromide has a molecular weight of 415.42 g/mol, XLogP of 1.43, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-ethylimidazol-1-ium-1-yl)dodecyl prop-2-enoate bromide is sourced from PubChem (CID 87382533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).