bis(octadec-9-enoxy)methyl-dimethyl-propylazanium chloride

C42H84ClNO2 — CID 173035209

IUPACbis(octadec-9-enoxy)methyl-dimethyl-propylazanium chloride
SMILESCCCCCCCCC=CCCCCCCCCOC(OCCCCCCCCC=CCCCCCCCC)[N+](C)(C)CCC.[Cl-]
InChIInChI=1S/C42H84NO2.ClH/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44-42(43(4,5)39-8-3)45-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2;/h21-24,42H,6-20,25-41H2,1-5H3;1H/q+1;/p-1
InChIKeyYSSQVHVUCBMYBT-UHFFFAOYSA-M
MW670.59 g/mol
LogP10.87
Rot. Bonds37

About bis(octadec-9-enoxy)methyl-dimethyl-propylazanium chloride

bis(octadec-9-enoxy)methyl-dimethyl-propylazanium chloride (PubChem CID 173035209) has the molecular formula C42H84ClNO2 and a molecular weight of 670.59 g/mol. Its IUPAC name is bis(octadec-9-enoxy)methyl-dimethyl-propylazanium chloride.

Molecular Properties

Compound Namebis(octadec-9-enoxy)methyl-dimethyl-propylazanium chloride
PubChem CID173035209
Molecular FormulaC42H84ClNO2
Molecular Weight670.59 g/mol
Exact Mass669.62
IUPAC Namebis(octadec-9-enoxy)methyl-dimethyl-propylazanium chloride
SMILESCCCCCCCCC=CCCCCCCCCOC(OCCCCCCCCC=CCCCCCCCC)[N+](C)(C)CCC.[Cl-]
InChIInChI=1S/C42H84NO2.ClH/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44-42(43(4,5)39-8-3)45-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2;/h21-24,42H,6-20,25-41H2,1-5H3;1H/q+1;/p-1
InChIKeyYSSQVHVUCBMYBT-UHFFFAOYSA-M
XLogP10.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.59
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(octadec-9-enoxy)propyl-trimethylazanium chloride
CID 173005049
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
[3-ethoxy-2-[(E)-heptadec-9-enoxy]propyl]-trimethylazanium chloride
CID 10410645
trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium
CID 10122548
[2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl]-tripropylazanium chloride
CID 88503370
(E)-1-(1-ethoxyethoxy)heptadec-8-ene
CID 10496409
dimethyl-(1-octadec-9-enoxyethyl)-(2-octadec-9-enoxy-2-oxoethyl)azanium chloride
CID 173211442
1,2-bis[(Z)-octadec-9-enoxy]propyl-(4-hydroxybutyl)-dimethylazanium bromide
CID 146224934
2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate
CID 88725993
1-octadec-9-enoxyethane-1,2-diol
CID 173099928

Frequently Asked Questions

What is the IUPAC name of bis(octadec-9-enoxy)methyl-dimethyl-propylazanium chloride?
The IUPAC name of bis(octadec-9-enoxy)methyl-dimethyl-propylazanium chloride (CID 173035209) is bis(octadec-9-enoxy)methyl-dimethyl-propylazanium chloride.
What is the SMILES notation for bis(octadec-9-enoxy)methyl-dimethyl-propylazanium chloride?
The canonical SMILES for bis(octadec-9-enoxy)methyl-dimethyl-propylazanium chloride is CCCCCCCCC=CCCCCCCCCOC(OCCCCCCCCC=CCCCCCCCC)[N+](C)(C)CCC.[Cl-].
What is the InChIKey of bis(octadec-9-enoxy)methyl-dimethyl-propylazanium chloride?
The InChIKey is YSSQVHVUCBMYBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H84NO2.ClH/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44-42(43(4,5)39-8-3)45-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2;/h21-24,42H,6-20,25-41H2,1-5H3;1H/q+1;/p-1.
What are the key properties of bis(octadec-9-enoxy)methyl-dimethyl-propylazanium chloride?
bis(octadec-9-enoxy)methyl-dimethyl-propylazanium chloride has a molecular weight of 670.59 g/mol, XLogP of 10.87, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(octadec-9-enoxy)methyl-dimethyl-propylazanium chloride is sourced from PubChem (CID 173035209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).