[3-ethoxy-2-[(E)-heptadec-9-enoxy]propyl]-trimethylazanium chloride

C25H52ClNO2 — CID 10410645

IUPAC[3-ethoxy-2-[(E)-heptadec-9-enoxy]propyl]-trimethylazanium chloride
SMILESCCCCCCC/C=C/CCCCCCCCOC(COCC)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C25H52NO2.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-25(24-27-7-2)23-26(3,4)5;/h13-14,25H,6-12,15-24H2,1-5H3;1H/q+1;/p-1/b14-13+;
InChIKeyGCMGVOGRBSOAPT-IERUDJENSA-M
MW434.15 g/mol
LogP3.77
Rot. Bonds21

About [3-ethoxy-2-[(E)-heptadec-9-enoxy]propyl]-trimethylazanium chloride

[3-ethoxy-2-[(E)-heptadec-9-enoxy]propyl]-trimethylazanium chloride (PubChem CID 10410645) has the molecular formula C25H52ClNO2 and a molecular weight of 434.15 g/mol. Its IUPAC name is [3-ethoxy-2-[(E)-heptadec-9-enoxy]propyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[3-ethoxy-2-[(E)-heptadec-9-enoxy]propyl]-trimethylazanium chloride
PubChem CID10410645
Molecular FormulaC25H52ClNO2
Molecular Weight434.15 g/mol
Exact Mass433.37
IUPAC Name[3-ethoxy-2-[(E)-heptadec-9-enoxy]propyl]-trimethylazanium chloride
SMILESCCCCCCC/C=C/CCCCCCCCOC(COCC)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C25H52NO2.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-25(24-27-7-2)23-26(3,4)5;/h13-14,25H,6-12,15-24H2,1-5H3;1H/q+1;/p-1/b14-13+;
InChIKeyGCMGVOGRBSOAPT-IERUDJENSA-M
XLogP3.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.15
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [3-ethoxy-2-[(E)-heptadec-9-enoxy]propyl]-trimethylazanium chloride 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

2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium chloride
CID 6438350
[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride
CID 118978115
[(2S)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride
CID 15056905
trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium
CID 10122548
3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate
CID 51001818
2-aminoethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium
CID 73158232
2,3-bis[(Z)-octadec-9-enoxy]propyl-(2-hydroxyethyl)-dimethylazanium bromide
CID 87298690
2-dodecoxytetradecyl(trimethyl)azanium
CID 175487629
2-dodecoxy-3-octadec-9-enoxypropan-1-amine
CID 73078793
2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine
CID 10142240
2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium
CID 71811919
(Z)-1-ethoxypentadec-7-ene
CID 87516958

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-2-[(E)-heptadec-9-enoxy]propyl]-trimethylazanium chloride?
The IUPAC name of [3-ethoxy-2-[(E)-heptadec-9-enoxy]propyl]-trimethylazanium chloride (CID 10410645) is [3-ethoxy-2-[(E)-heptadec-9-enoxy]propyl]-trimethylazanium chloride.
What is the SMILES notation for [3-ethoxy-2-[(E)-heptadec-9-enoxy]propyl]-trimethylazanium chloride?
The canonical SMILES for [3-ethoxy-2-[(E)-heptadec-9-enoxy]propyl]-trimethylazanium chloride is CCCCCCC/C=C/CCCCCCCCOC(COCC)C[N+](C)(C)C.[Cl-].
What is the InChIKey of [3-ethoxy-2-[(E)-heptadec-9-enoxy]propyl]-trimethylazanium chloride?
The InChIKey is GCMGVOGRBSOAPT-IERUDJENSA-M. The full InChI is InChI=1S/C25H52NO2.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-25(24-27-7-2)23-26(3,4)5;/h13-14,25H,6-12,15-24H2,1-5H3;1H/q+1;/p-1/b14-13+;.
What are the key properties of [3-ethoxy-2-[(E)-heptadec-9-enoxy]propyl]-trimethylazanium chloride?
[3-ethoxy-2-[(E)-heptadec-9-enoxy]propyl]-trimethylazanium chloride has a molecular weight of 434.15 g/mol, XLogP of 3.77, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-2-[(E)-heptadec-9-enoxy]propyl]-trimethylazanium chloride is sourced from PubChem (CID 10410645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).