11-(3-methyl-2H-imidazol-1-yl)undecyl prop-2-enoate;hydrobromide

C18H33BrN2O2 — CID 173068755

IUPAC11-(3-methyl-2H-imidazol-1-yl)undecyl prop-2-enoate;hydrobromide
SMILESBr.C=CC(=O)OCCCCCCCCCCCN1C=CN(C)C1
InChIInChI=1S/C18H32N2O2.BrH/c1-3-18(21)22-16-12-10-8-6-4-5-7-9-11-13-20-15-14-19(2)17-20;/h3,14-15H,1,4-13,16-17H2,2H3;1H
InChIKeyRPOOCMSUUWXKRJ-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.48
Rot. Bonds13

About 11-(3-methyl-2H-imidazol-1-yl)undecyl prop-2-enoate;hydrobromide

11-(3-methyl-2H-imidazol-1-yl)undecyl prop-2-enoate;hydrobromide (PubChem CID 173068755) has the molecular formula C18H33BrN2O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 11-(3-methyl-2H-imidazol-1-yl)undecyl prop-2-enoate;hydrobromide.

Molecular Properties

Compound Name11-(3-methyl-2H-imidazol-1-yl)undecyl prop-2-enoate;hydrobromide
PubChem CID173068755
Molecular FormulaC18H33BrN2O2
Molecular Weight389.38 g/mol
Exact Mass388.17
IUPAC Name11-(3-methyl-2H-imidazol-1-yl)undecyl prop-2-enoate;hydrobromide
SMILESBr.C=CC(=O)OCCCCCCCCCCCN1C=CN(C)C1
InChIInChI=1S/C18H32N2O2.BrH/c1-3-18(21)22-16-12-10-8-6-4-5-7-9-11-13-20-15-14-19(2)17-20;/h3,14-15H,1,4-13,16-17H2,2H3;1H
InChIKeyRPOOCMSUUWXKRJ-UHFFFAOYSA-N
XLogP4.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

11-(3-methyl-2H-imidazol-1-yl)undecan-3-yl prop-2-enoate;hydrobromide
CID 173068707
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
decyl prop-2-enoate
CID 162172023
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
azane;octyl prop-2-enoate
CID 175482602
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716

Frequently Asked Questions

What is the IUPAC name of 11-(3-methyl-2H-imidazol-1-yl)undecyl prop-2-enoate;hydrobromide?
The IUPAC name of 11-(3-methyl-2H-imidazol-1-yl)undecyl prop-2-enoate;hydrobromide (CID 173068755) is 11-(3-methyl-2H-imidazol-1-yl)undecyl prop-2-enoate;hydrobromide.
What is the SMILES notation for 11-(3-methyl-2H-imidazol-1-yl)undecyl prop-2-enoate;hydrobromide?
The canonical SMILES for 11-(3-methyl-2H-imidazol-1-yl)undecyl prop-2-enoate;hydrobromide is Br.C=CC(=O)OCCCCCCCCCCCN1C=CN(C)C1.
What is the InChIKey of 11-(3-methyl-2H-imidazol-1-yl)undecyl prop-2-enoate;hydrobromide?
The InChIKey is RPOOCMSUUWXKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2.BrH/c1-3-18(21)22-16-12-10-8-6-4-5-7-9-11-13-20-15-14-19(2)17-20;/h3,14-15H,1,4-13,16-17H2,2H3;1H.
What are the key properties of 11-(3-methyl-2H-imidazol-1-yl)undecyl prop-2-enoate;hydrobromide?
11-(3-methyl-2H-imidazol-1-yl)undecyl prop-2-enoate;hydrobromide has a molecular weight of 389.38 g/mol, XLogP of 4.48, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-methyl-2H-imidazol-1-yl)undecyl prop-2-enoate;hydrobromide is sourced from PubChem (CID 173068755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).