1-dodecyl-1-ethenylimidazol-1-ium bromide

C17H31BrN2 — CID 18347773

IUPAC1-dodecyl-1-ethenylimidazol-1-ium bromide
SMILESC=C[N+]1(CCCCCCCCCCCC)C=CN=C1.[Br-]
InChIInChI=1S/C17H31N2.BrH/c1-3-5-6-7-8-9-10-11-12-13-15-19(4-2)16-14-18-17-19;/h4,14,16-17H,2-3,5-13,15H2,1H3;1H/q+1;/p-1
InChIKeyYWCUITUSTOIGKU-UHFFFAOYSA-M
MW343.35 g/mol
LogP2.38
Rot. Bonds12

About 1-dodecyl-1-ethenylimidazol-1-ium bromide

1-dodecyl-1-ethenylimidazol-1-ium bromide (PubChem CID 18347773) has the molecular formula C17H31BrN2 and a molecular weight of 343.35 g/mol. Its IUPAC name is 1-dodecyl-1-ethenylimidazol-1-ium bromide.

Molecular Properties

Compound Name1-dodecyl-1-ethenylimidazol-1-ium bromide
PubChem CID18347773
Molecular FormulaC17H31BrN2
Molecular Weight343.35 g/mol
Exact Mass342.17
IUPAC Name1-dodecyl-1-ethenylimidazol-1-ium bromide
SMILESC=C[N+]1(CCCCCCCCCCCC)C=CN=C1.[Br-]
InChIInChI=1S/C17H31N2.BrH/c1-3-5-6-7-8-9-10-11-12-13-15-19(4-2)16-14-18-17-19;/h4,14,16-17H,2-3,5-13,15H2,1H3;1H/q+1;/p-1
InChIKeyYWCUITUSTOIGKU-UHFFFAOYSA-M
XLogP2.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-1-ethenylimidazol-1-ium bromide?
The IUPAC name of 1-dodecyl-1-ethenylimidazol-1-ium bromide (CID 18347773) is 1-dodecyl-1-ethenylimidazol-1-ium bromide.
What is the SMILES notation for 1-dodecyl-1-ethenylimidazol-1-ium bromide?
The canonical SMILES for 1-dodecyl-1-ethenylimidazol-1-ium bromide is C=C[N+]1(CCCCCCCCCCCC)C=CN=C1.[Br-].
What is the InChIKey of 1-dodecyl-1-ethenylimidazol-1-ium bromide?
The InChIKey is YWCUITUSTOIGKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H31N2.BrH/c1-3-5-6-7-8-9-10-11-12-13-15-19(4-2)16-14-18-17-19;/h4,14,16-17H,2-3,5-13,15H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-dodecyl-1-ethenylimidazol-1-ium bromide?
1-dodecyl-1-ethenylimidazol-1-ium bromide has a molecular weight of 343.35 g/mol, XLogP of 2.38, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-1-ethenylimidazol-1-ium bromide is sourced from PubChem (CID 18347773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).