1-(1-hexadecoxypropan-2-yl)-3-methyl-2H-imidazole;hydrobromide

C23H47BrN2O — CID 173329866

IUPAC1-(1-hexadecoxypropan-2-yl)-3-methyl-2H-imidazole;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCOCC(C)N1C=CN(C)C1
InChIInChI=1S/C23H46N2O.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-21-23(2)25-19-18-24(3)22-25;/h18-19,23H,4-17,20-22H2,1-3H3;1H
InChIKeyGIXFAOXQKKSLLG-UHFFFAOYSA-N
MW447.55 g/mol
LogP7.13
Rot. Bonds18

About 1-(1-hexadecoxypropan-2-yl)-3-methyl-2H-imidazole;hydrobromide

1-(1-hexadecoxypropan-2-yl)-3-methyl-2H-imidazole;hydrobromide (PubChem CID 173329866) has the molecular formula C23H47BrN2O and a molecular weight of 447.55 g/mol. Its IUPAC name is 1-(1-hexadecoxypropan-2-yl)-3-methyl-2H-imidazole;hydrobromide.

Molecular Properties

Compound Name1-(1-hexadecoxypropan-2-yl)-3-methyl-2H-imidazole;hydrobromide
PubChem CID173329866
Molecular FormulaC23H47BrN2O
Molecular Weight447.55 g/mol
Exact Mass446.29
IUPAC Name1-(1-hexadecoxypropan-2-yl)-3-methyl-2H-imidazole;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCOCC(C)N1C=CN(C)C1
InChIInChI=1S/C23H46N2O.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-21-23(2)25-19-18-24(3)22-25;/h18-19,23H,4-17,20-22H2,1-3H3;1H
InChIKeyGIXFAOXQKKSLLG-UHFFFAOYSA-N
XLogP7.13
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-octadecan-8-yl-2H-imidazole
CID 174675256
1-(2-methylpropoxy)tridecane
CID 91526471
1-(2-methylpropoxy)undecane
CID 58527571
1-(2-propan-2-yloxypropoxy)octadecane
CID 144869865
1-tridecoxypropan-2-ol
CID 19798268
(2S)-1-octoxypropan-2-ol
CID 55250295
1-(1-hexadecoxypropan-2-yl)-3-methylimidazol-3-ium
CID 19965790
1-hexyl-3-methyl-2H-imidazole
CID 18513318
1-butoxypropan-2-ol;1-hexoxypropan-2-ol
CID 158093750
1-(2-hexoxypropoxy)hexane
CID 71353992
1-methyl-3-nonadecyl-2H-imidazole
CID 69396698
1-(4-propan-2-yloxybutoxy)tetradecane
CID 167327232

Frequently Asked Questions

What is the IUPAC name of 1-(1-hexadecoxypropan-2-yl)-3-methyl-2H-imidazole;hydrobromide?
The IUPAC name of 1-(1-hexadecoxypropan-2-yl)-3-methyl-2H-imidazole;hydrobromide (CID 173329866) is 1-(1-hexadecoxypropan-2-yl)-3-methyl-2H-imidazole;hydrobromide.
What is the SMILES notation for 1-(1-hexadecoxypropan-2-yl)-3-methyl-2H-imidazole;hydrobromide?
The canonical SMILES for 1-(1-hexadecoxypropan-2-yl)-3-methyl-2H-imidazole;hydrobromide is Br.CCCCCCCCCCCCCCCCOCC(C)N1C=CN(C)C1.
What is the InChIKey of 1-(1-hexadecoxypropan-2-yl)-3-methyl-2H-imidazole;hydrobromide?
The InChIKey is GIXFAOXQKKSLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N2O.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-21-23(2)25-19-18-24(3)22-25;/h18-19,23H,4-17,20-22H2,1-3H3;1H.
What are the key properties of 1-(1-hexadecoxypropan-2-yl)-3-methyl-2H-imidazole;hydrobromide?
1-(1-hexadecoxypropan-2-yl)-3-methyl-2H-imidazole;hydrobromide has a molecular weight of 447.55 g/mol, XLogP of 7.13, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hexadecoxypropan-2-yl)-3-methyl-2H-imidazole;hydrobromide is sourced from PubChem (CID 173329866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).