[2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-[3-(dodecanoylamino)propyl]-dimethylazanium

C29H55N2O3+ — CID 85433937

IUPAC[2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-[3-(dodecanoylamino)propyl]-dimethylazanium
SMILESCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C29H54N2O3/c1-7-8-9-10-11-12-13-14-15-20-28(32)30-22-17-23-31(5,6)25-29(33)34-24-21-27(4)19-16-18-26(2)3/h18,21H,7-17,19-20,22-25H2,1-6H3/p+1
InChIKeyINBVTXWSJTYCON-UHFFFAOYSA-O
MW479.77 g/mol
LogP6.73
Rot. Bonds21

About [2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-[3-(dodecanoylamino)propyl]-dimethylazanium

[2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-[3-(dodecanoylamino)propyl]-dimethylazanium (PubChem CID 85433937) has the molecular formula C29H55N2O3+ and a molecular weight of 479.77 g/mol. Its IUPAC name is [2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-[3-(dodecanoylamino)propyl]-dimethylazanium.

Molecular Properties

Compound Name[2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-[3-(dodecanoylamino)propyl]-dimethylazanium
PubChem CID85433937
Molecular FormulaC29H55N2O3+
Molecular Weight479.77 g/mol
Exact Mass479.42
IUPAC Name[2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-[3-(dodecanoylamino)propyl]-dimethylazanium
SMILESCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C29H54N2O3/c1-7-8-9-10-11-12-13-14-15-20-28(32)30-22-17-23-31(5,6)25-29(33)34-24-21-27(4)19-16-18-26(2)3/h18,21H,7-17,19-20,22-25H2,1-6H3/p+1
InChIKeyINBVTXWSJTYCON-UHFFFAOYSA-O
XLogP6.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.77
LogP ≤ 56.73
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-[3-(dodecanoylamino)propyl]-dimethylazanium 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

3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium
CID 118501458
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
3-(dodecanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 118403102
3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 162027110
2-[3-(5,9-dimethyldeca-4,8-dienoylamino)propyl-dimethylazaniumyl]acetate
CID 139608124
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate
CID 91695258
3,7,11-trimethyldodeca-2,6,10-trienyl N-pentylcarbamate
CID 123204068
3,7-dimethylocta-2,6-dienyl 2-(dodecylamino)acetate;hydrobromide
CID 173298872
carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide
CID 21150963

Frequently Asked Questions

What is the IUPAC name of [2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-[3-(dodecanoylamino)propyl]-dimethylazanium?
The IUPAC name of [2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-[3-(dodecanoylamino)propyl]-dimethylazanium (CID 85433937) is [2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-[3-(dodecanoylamino)propyl]-dimethylazanium.
What is the SMILES notation for [2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-[3-(dodecanoylamino)propyl]-dimethylazanium?
The canonical SMILES for [2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-[3-(dodecanoylamino)propyl]-dimethylazanium is CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCC=C(C)CCC=C(C)C.
What is the InChIKey of [2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-[3-(dodecanoylamino)propyl]-dimethylazanium?
The InChIKey is INBVTXWSJTYCON-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H54N2O3/c1-7-8-9-10-11-12-13-14-15-20-28(32)30-22-17-23-31(5,6)25-29(33)34-24-21-27(4)19-16-18-26(2)3/h18,21H,7-17,19-20,22-25H2,1-6H3/p+1.
What are the key properties of [2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-[3-(dodecanoylamino)propyl]-dimethylazanium?
[2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-[3-(dodecanoylamino)propyl]-dimethylazanium has a molecular weight of 479.77 g/mol, XLogP of 6.73, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-[3-(dodecanoylamino)propyl]-dimethylazanium is sourced from PubChem (CID 85433937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).