2-(1-ethyl-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol;hydrobromide

C24H48BrN2O+ — CID 67543652

IUPAC2-(1-ethyl-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCC=CC1=NCC[N+]1(CC)CCO
InChIInChI=1S/C24H47N2O.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-25-20-21-26(24,4-2)22-23-27;/h18-19,27H,3-17,20-23H2,1-2H3;1H/q+1;
InChIKeyYPAHSAVDOJUQMN-UHFFFAOYSA-N
MW460.57 g/mol
LogP6.84
Rot. Bonds18

About 2-(1-ethyl-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol;hydrobromide

2-(1-ethyl-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol;hydrobromide (PubChem CID 67543652) has the molecular formula C24H48BrN2O+ and a molecular weight of 460.57 g/mol. Its IUPAC name is 2-(1-ethyl-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol;hydrobromide.

Molecular Properties

Compound Name2-(1-ethyl-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol;hydrobromide
PubChem CID67543652
Molecular FormulaC24H48BrN2O+
Molecular Weight460.57 g/mol
Exact Mass459.29
IUPAC Name2-(1-ethyl-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCC=CC1=NCC[N+]1(CC)CCO
InChIInChI=1S/C24H47N2O.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-25-20-21-26(24,4-2)22-23-27;/h18-19,27H,3-17,20-23H2,1-2H3;1H/q+1;
InChIKeyYPAHSAVDOJUQMN-UHFFFAOYSA-N
XLogP6.84
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1-ethyl-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol;hydrobromide with MolForge

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Related Compounds

2-[1-ethyl-2-[(E)-non-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101329770
2-[1-ethyl-2-[(E)-henicos-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330750
2-[1-ethyl-2-[(E)-tetradec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330075
2-[1-ethyl-2-[(E)-pentadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330154
N-[2-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331593
2-(1-amino-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 161461467
N-[2-[1-ethyl-2-[(E)-hept-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101330856
2-[1-ethyl-2-[(E)-heptadec-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330330
2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330758
2-[1-ethyl-2-[(E)-undec-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101329876
2-[1-ethyl-2-[(E)-tetradec-5-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330079
2-[1-ethyl-2-[(E)-heptadec-6-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330333

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol;hydrobromide?
The IUPAC name of 2-(1-ethyl-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol;hydrobromide (CID 67543652) is 2-(1-ethyl-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol;hydrobromide.
What is the SMILES notation for 2-(1-ethyl-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol;hydrobromide?
The canonical SMILES for 2-(1-ethyl-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol;hydrobromide is Br.CCCCCCCCCCCCCCCC=CC1=NCC[N+]1(CC)CCO.
What is the InChIKey of 2-(1-ethyl-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol;hydrobromide?
The InChIKey is YPAHSAVDOJUQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N2O.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-25-20-21-26(24,4-2)22-23-27;/h18-19,27H,3-17,20-23H2,1-2H3;1H/q+1;.
What are the key properties of 2-(1-ethyl-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol;hydrobromide?
2-(1-ethyl-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol;hydrobromide has a molecular weight of 460.57 g/mol, XLogP of 6.84, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol;hydrobromide is sourced from PubChem (CID 67543652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).