5-[heptadecan-2-yl(methyl)amino]-2-methylpent-2-enoic acid;hydrobromide

C24H48BrNO2 — CID 173309914

IUPAC5-[heptadecan-2-yl(methyl)amino]-2-methylpent-2-enoic acid;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCC(C)N(C)CCC=C(C)C(=O)O
InChIInChI=1S/C24H47NO2.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(3)25(4)21-18-19-22(2)24(26)27;/h19,23H,5-18,20-21H2,1-4H3,(H,26,27);1H
InChIKeyOIPVWEULHSTNFD-UHFFFAOYSA-N
MW462.56 g/mol
LogP7.79
Rot. Bonds19

About 5-[heptadecan-2-yl(methyl)amino]-2-methylpent-2-enoic acid;hydrobromide

5-[heptadecan-2-yl(methyl)amino]-2-methylpent-2-enoic acid;hydrobromide (PubChem CID 173309914) has the molecular formula C24H48BrNO2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 5-[heptadecan-2-yl(methyl)amino]-2-methylpent-2-enoic acid;hydrobromide.

Molecular Properties

Compound Name5-[heptadecan-2-yl(methyl)amino]-2-methylpent-2-enoic acid;hydrobromide
PubChem CID173309914
Molecular FormulaC24H48BrNO2
Molecular Weight462.56 g/mol
Exact Mass461.29
IUPAC Name5-[heptadecan-2-yl(methyl)amino]-2-methylpent-2-enoic acid;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCC(C)N(C)CCC=C(C)C(=O)O
InChIInChI=1S/C24H47NO2.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(3)25(4)21-18-19-22(2)24(26)27;/h19,23H,5-18,20-21H2,1-4H3,(H,26,27);1H
InChIKeyOIPVWEULHSTNFD-UHFFFAOYSA-N
XLogP7.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2,8-dimethylhexadec-2-enoic acid
CID 90737317
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
N,N-dimethylformamide;2-methyloct-2-enoic acid
CID 161449780
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
2,5-dimethylheptadec-2-enoic acid
CID 54050790
13-formyl-2-methylhenicos-2-enoic acid
CID 123997925
N-dodecyl-N-methyltridecan-2-amine
CID 87784054
2-methylhenicosa-2,12-dienoic acid
CID 73411111
(2E,12E)-2-methylhenicosa-2,12-dienoic acid
CID 87122533
5-hydroxy-2-methyltridec-2-enoic acid
CID 123675074

Frequently Asked Questions

What is the IUPAC name of 5-[heptadecan-2-yl(methyl)amino]-2-methylpent-2-enoic acid;hydrobromide?
The IUPAC name of 5-[heptadecan-2-yl(methyl)amino]-2-methylpent-2-enoic acid;hydrobromide (CID 173309914) is 5-[heptadecan-2-yl(methyl)amino]-2-methylpent-2-enoic acid;hydrobromide.
What is the SMILES notation for 5-[heptadecan-2-yl(methyl)amino]-2-methylpent-2-enoic acid;hydrobromide?
The canonical SMILES for 5-[heptadecan-2-yl(methyl)amino]-2-methylpent-2-enoic acid;hydrobromide is Br.CCCCCCCCCCCCCCCC(C)N(C)CCC=C(C)C(=O)O.
What is the InChIKey of 5-[heptadecan-2-yl(methyl)amino]-2-methylpent-2-enoic acid;hydrobromide?
The InChIKey is OIPVWEULHSTNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO2.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(3)25(4)21-18-19-22(2)24(26)27;/h19,23H,5-18,20-21H2,1-4H3,(H,26,27);1H.
What are the key properties of 5-[heptadecan-2-yl(methyl)amino]-2-methylpent-2-enoic acid;hydrobromide?
5-[heptadecan-2-yl(methyl)amino]-2-methylpent-2-enoic acid;hydrobromide has a molecular weight of 462.56 g/mol, XLogP of 7.79, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[heptadecan-2-yl(methyl)amino]-2-methylpent-2-enoic acid;hydrobromide is sourced from PubChem (CID 173309914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).