[2-(3,7-dimethyloct-6-enoxy)-2-oxoethyl]-dimethyl-[3-(prop-2-enoylamino)propyl]azanium

C20H37N2O3+ — CID 87991579

IUPAC[2-(3,7-dimethyloct-6-enoxy)-2-oxoethyl]-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NCCC[N+](C)(C)CC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C20H36N2O3/c1-7-19(23)21-13-9-14-22(5,6)16-20(24)25-15-12-18(4)11-8-10-17(2)3/h7,10,18H,1,8-9,11-16H2,2-6H3/p+1
InChIKeyMTVCVZDJPRUDKG-UHFFFAOYSA-O
MW353.53 g/mol
LogP3.07
Rot. Bonds13

About [2-(3,7-dimethyloct-6-enoxy)-2-oxoethyl]-dimethyl-[3-(prop-2-enoylamino)propyl]azanium

[2-(3,7-dimethyloct-6-enoxy)-2-oxoethyl]-dimethyl-[3-(prop-2-enoylamino)propyl]azanium (PubChem CID 87991579) has the molecular formula C20H37N2O3+ and a molecular weight of 353.53 g/mol. Its IUPAC name is [2-(3,7-dimethyloct-6-enoxy)-2-oxoethyl]-dimethyl-[3-(prop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Name[2-(3,7-dimethyloct-6-enoxy)-2-oxoethyl]-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
PubChem CID87991579
Molecular FormulaC20H37N2O3+
Molecular Weight353.53 g/mol
Exact Mass353.28
IUPAC Name[2-(3,7-dimethyloct-6-enoxy)-2-oxoethyl]-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NCCC[N+](C)(C)CC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C20H36N2O3/c1-7-19(23)21-13-9-14-22(5,6)16-20(24)25-15-12-18(4)11-8-10-17(2)3/h7,10,18H,1,8-9,11-16H2,2-6H3/p+1
InChIKeyMTVCVZDJPRUDKG-UHFFFAOYSA-O
XLogP3.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [2-(3,7-dimethyloct-6-enoxy)-2-oxoethyl]-dimethyl-[3-(prop-2-enoylamino)propyl]azanium 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

(2-hex-3-enoxy-2-oxoethyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
CID 91322486
(2-hexadecoxy-2-oxoethyl)-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium
CID 100914638
dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]-[3-(prop-2-enoylamino)propyl]azanium
CID 142238013
3,7-dimethyloct-6-enyl 3-methylbut-3-enoate
CID 21156119
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268
3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate
CID 176916997
carbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate
CID 174517653
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate
CID 91713676
1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate
CID 91701782
[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate
CID 166747683

Frequently Asked Questions

What is the IUPAC name of [2-(3,7-dimethyloct-6-enoxy)-2-oxoethyl]-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
The IUPAC name of [2-(3,7-dimethyloct-6-enoxy)-2-oxoethyl]-dimethyl-[3-(prop-2-enoylamino)propyl]azanium (CID 87991579) is [2-(3,7-dimethyloct-6-enoxy)-2-oxoethyl]-dimethyl-[3-(prop-2-enoylamino)propyl]azanium.
What is the SMILES notation for [2-(3,7-dimethyloct-6-enoxy)-2-oxoethyl]-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
The canonical SMILES for [2-(3,7-dimethyloct-6-enoxy)-2-oxoethyl]-dimethyl-[3-(prop-2-enoylamino)propyl]azanium is C=CC(=O)NCCC[N+](C)(C)CC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of [2-(3,7-dimethyloct-6-enoxy)-2-oxoethyl]-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
The InChIKey is MTVCVZDJPRUDKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H36N2O3/c1-7-19(23)21-13-9-14-22(5,6)16-20(24)25-15-12-18(4)11-8-10-17(2)3/h7,10,18H,1,8-9,11-16H2,2-6H3/p+1.
What are the key properties of [2-(3,7-dimethyloct-6-enoxy)-2-oxoethyl]-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
[2-(3,7-dimethyloct-6-enoxy)-2-oxoethyl]-dimethyl-[3-(prop-2-enoylamino)propyl]azanium has a molecular weight of 353.53 g/mol, XLogP of 3.07, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,7-dimethyloct-6-enoxy)-2-oxoethyl]-dimethyl-[3-(prop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 87991579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).