1-[3-(4-chlorophenyl)propyl]-3-heptyl-2H-imidazole;hydrobromide

C19H30BrClN2 — CID 173367488

IUPAC1-[3-(4-chlorophenyl)propyl]-3-heptyl-2H-imidazole;hydrobromide
SMILESBr.CCCCCCCN1C=CN(CCCc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H29ClN2.BrH/c1-2-3-4-5-6-13-21-15-16-22(17-21)14-7-8-18-9-11-19(20)12-10-18;/h9-12,15-16H,2-8,13-14,17H2,1H3;1H
InChIKeyWBLZXDRXPGQYFP-UHFFFAOYSA-N
MW401.82 g/mol
LogP5.87
Rot. Bonds10

About 1-[3-(4-chlorophenyl)propyl]-3-heptyl-2H-imidazole;hydrobromide

1-[3-(4-chlorophenyl)propyl]-3-heptyl-2H-imidazole;hydrobromide (PubChem CID 173367488) has the molecular formula C19H30BrClN2 and a molecular weight of 401.82 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)propyl]-3-heptyl-2H-imidazole;hydrobromide.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)propyl]-3-heptyl-2H-imidazole;hydrobromide
PubChem CID173367488
Molecular FormulaC19H30BrClN2
Molecular Weight401.82 g/mol
Exact Mass400.13
IUPAC Name1-[3-(4-chlorophenyl)propyl]-3-heptyl-2H-imidazole;hydrobromide
SMILESBr.CCCCCCCN1C=CN(CCCc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H29ClN2.BrH/c1-2-3-4-5-6-13-21-15-16-22(17-21)14-7-8-18-9-11-19(20)12-10-18;/h9-12,15-16H,2-8,13-14,17H2,1H3;1H
InChIKeyWBLZXDRXPGQYFP-UHFFFAOYSA-N
XLogP5.87
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.82
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-pentadecyl-3-tridecyl-2H-imidazole
CID 69396629
1-hexadecyl-3-octadecyl-2H-imidazole
CID 68970156
1-heptyl-3-nonyl-2H-imidazole
CID 69393199
1-nonyl-3-undecyl-2H-imidazole
CID 69391482
1-dodecyl-3-octadecyl-2H-imidazole
CID 68899578
1-octyl-3-undecyl-2H-imidazole
CID 69389433
1-benzyl-3-decyl-2H-imidazole
CID 69393600
1-ethyl-3-hexyl-2H-imidazole;hydrobromide
CID 173078365
1-decyl-3-ethyl-2H-imidazole
CID 19864130
1,3-dibutyl-2H-imidazole;hydrobromide
CID 170561230
1-ethyl-3-octyl-2H-imidazole;hydroiodide
CID 173446352
1-pentyl-3-propyl-2H-imidazole;hydrochloride
CID 173025272

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)propyl]-3-heptyl-2H-imidazole;hydrobromide?
The IUPAC name of 1-[3-(4-chlorophenyl)propyl]-3-heptyl-2H-imidazole;hydrobromide (CID 173367488) is 1-[3-(4-chlorophenyl)propyl]-3-heptyl-2H-imidazole;hydrobromide.
What is the SMILES notation for 1-[3-(4-chlorophenyl)propyl]-3-heptyl-2H-imidazole;hydrobromide?
The canonical SMILES for 1-[3-(4-chlorophenyl)propyl]-3-heptyl-2H-imidazole;hydrobromide is Br.CCCCCCCN1C=CN(CCCc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[3-(4-chlorophenyl)propyl]-3-heptyl-2H-imidazole;hydrobromide?
The InChIKey is WBLZXDRXPGQYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2.BrH/c1-2-3-4-5-6-13-21-15-16-22(17-21)14-7-8-18-9-11-19(20)12-10-18;/h9-12,15-16H,2-8,13-14,17H2,1H3;1H.
What are the key properties of 1-[3-(4-chlorophenyl)propyl]-3-heptyl-2H-imidazole;hydrobromide?
1-[3-(4-chlorophenyl)propyl]-3-heptyl-2H-imidazole;hydrobromide has a molecular weight of 401.82 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)propyl]-3-heptyl-2H-imidazole;hydrobromide is sourced from PubChem (CID 173367488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).