4-(2-aminopropan-2-yl)-4-ethyl-2-methylhexadec-1-en-3-one;hydrobromide

C22H44BrNO — CID 173208811

IUPAC4-(2-aminopropan-2-yl)-4-ethyl-2-methylhexadec-1-en-3-one;hydrobromide
SMILESBr.C=C(C)C(=O)C(CC)(CCCCCCCCCCCC)C(C)(C)N
InChIInChI=1S/C22H43NO.BrH/c1-7-9-10-11-12-13-14-15-16-17-18-22(8-2,21(5,6)23)20(24)19(3)4;/h3,7-18,23H2,1-2,4-6H3;1H
InChIKeyQBMIUUROGJOEQJ-UHFFFAOYSA-N
MW418.50 g/mol
LogP7.15
Rot. Bonds15

About 4-(2-aminopropan-2-yl)-4-ethyl-2-methylhexadec-1-en-3-one;hydrobromide

4-(2-aminopropan-2-yl)-4-ethyl-2-methylhexadec-1-en-3-one;hydrobromide (PubChem CID 173208811) has the molecular formula C22H44BrNO and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-(2-aminopropan-2-yl)-4-ethyl-2-methylhexadec-1-en-3-one;hydrobromide.

Molecular Properties

Compound Name4-(2-aminopropan-2-yl)-4-ethyl-2-methylhexadec-1-en-3-one;hydrobromide
PubChem CID173208811
Molecular FormulaC22H44BrNO
Molecular Weight418.50 g/mol
Exact Mass417.26
IUPAC Name4-(2-aminopropan-2-yl)-4-ethyl-2-methylhexadec-1-en-3-one;hydrobromide
SMILESBr.C=C(C)C(=O)C(CC)(CCCCCCCCCCCC)C(C)(C)N
InChIInChI=1S/C22H43NO.BrH/c1-7-9-10-11-12-13-14-15-16-17-18-22(8-2,21(5,6)23)20(24)19(3)4;/h3,7-18,23H2,1-2,4-6H3;1H
InChIKeyQBMIUUROGJOEQJ-UHFFFAOYSA-N
XLogP7.15
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 57.15
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'}

Analyze 4-(2-aminopropan-2-yl)-4-ethyl-2-methylhexadec-1-en-3-one;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-methylprop-2-enoate;2-methylheptadecan-2-amine;hydrobromide
CID 173017704
4-amino-2,4-dimethylhept-1-en-3-one
CID 88989754
dodecane;bis(2-methylprop-2-enamide)
CID 87149534
2-tert-butyl-3-ethyl-3-heptyl-2-methylbutanedioic acid
CID 175458256
2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
(3S)-3-ethyl-3-methylnonan-2-one
CID 177059310
2-amino-2-methyltetradecanamide
CID 175155192
2-methylnonacosan-2-amine;hydrobromide
CID 174437586
2-methylheptadecan-2-amine;dihydrobromide
CID 175361639
2-methylprop-2-enoic acid;octacosane
CID 158715869
2,2-dimethyldecanamide
CID 22596903
2,2-dimethylhexadecanamide
CID 23297438

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropan-2-yl)-4-ethyl-2-methylhexadec-1-en-3-one;hydrobromide?
The IUPAC name of 4-(2-aminopropan-2-yl)-4-ethyl-2-methylhexadec-1-en-3-one;hydrobromide (CID 173208811) is 4-(2-aminopropan-2-yl)-4-ethyl-2-methylhexadec-1-en-3-one;hydrobromide.
What is the SMILES notation for 4-(2-aminopropan-2-yl)-4-ethyl-2-methylhexadec-1-en-3-one;hydrobromide?
The canonical SMILES for 4-(2-aminopropan-2-yl)-4-ethyl-2-methylhexadec-1-en-3-one;hydrobromide is Br.C=C(C)C(=O)C(CC)(CCCCCCCCCCCC)C(C)(C)N.
What is the InChIKey of 4-(2-aminopropan-2-yl)-4-ethyl-2-methylhexadec-1-en-3-one;hydrobromide?
The InChIKey is QBMIUUROGJOEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO.BrH/c1-7-9-10-11-12-13-14-15-16-17-18-22(8-2,21(5,6)23)20(24)19(3)4;/h3,7-18,23H2,1-2,4-6H3;1H.
What are the key properties of 4-(2-aminopropan-2-yl)-4-ethyl-2-methylhexadec-1-en-3-one;hydrobromide?
4-(2-aminopropan-2-yl)-4-ethyl-2-methylhexadec-1-en-3-one;hydrobromide has a molecular weight of 418.50 g/mol, XLogP of 7.15, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropan-2-yl)-4-ethyl-2-methylhexadec-1-en-3-one;hydrobromide is sourced from PubChem (CID 173208811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).