dimethyl-(1-octadec-9-enoxyethyl)-(2-octadec-9-enoxy-2-oxoethyl)azanium chloride

C42H82ClNO3 — CID 173211442

IUPACdimethyl-(1-octadec-9-enoxyethyl)-(2-octadec-9-enoxy-2-oxoethyl)azanium chloride
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)C[N+](C)(C)C(C)OCCCCCCCCC=CCCCCCCCC.[Cl-]
InChIInChI=1S/C42H82NO3.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45-41(3)43(4,5)40-42(44)46-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,41H,6-19,24-40H2,1-5H3;1H/q+1;/p-1
InChIKeyVTVWJFJKUNELCX-UHFFFAOYSA-M
MW684.58 g/mol
LogP10.05
Rot. Bonds36

About dimethyl-(1-octadec-9-enoxyethyl)-(2-octadec-9-enoxy-2-oxoethyl)azanium chloride

dimethyl-(1-octadec-9-enoxyethyl)-(2-octadec-9-enoxy-2-oxoethyl)azanium chloride (PubChem CID 173211442) has the molecular formula C42H82ClNO3 and a molecular weight of 684.58 g/mol. Its IUPAC name is dimethyl-(1-octadec-9-enoxyethyl)-(2-octadec-9-enoxy-2-oxoethyl)azanium chloride.

Molecular Properties

Compound Namedimethyl-(1-octadec-9-enoxyethyl)-(2-octadec-9-enoxy-2-oxoethyl)azanium chloride
PubChem CID173211442
Molecular FormulaC42H82ClNO3
Molecular Weight684.58 g/mol
Exact Mass683.60
IUPAC Namedimethyl-(1-octadec-9-enoxyethyl)-(2-octadec-9-enoxy-2-oxoethyl)azanium chloride
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)C[N+](C)(C)C(C)OCCCCCCCCC=CCCCCCCCC.[Cl-]
InChIInChI=1S/C42H82NO3.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45-41(3)43(4,5)40-42(44)46-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,41H,6-19,24-40H2,1-5H3;1H/q+1;/p-1
InChIKeyVTVWJFJKUNELCX-UHFFFAOYSA-M
XLogP10.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.58
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2-decoxy-2-oxoethyl)-dimethyl-propan-2-ylazanium
CID 144771316
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853
bis[(E)-tridec-6-enyl] butanedioate
CID 101280854
[(E)-hexadec-5-enyl] propanoate
CID 23434883
bis(octadec-9-enyl) 2-methylbutanedioate
CID 90756490
heptyl (E)-oct-3-enoate
CID 91693487
dodecyl (Z)-triacont-12-enoate
CID 170849367
tetracosyl (Z)-icos-11-enoate
CID 72710761
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212

Frequently Asked Questions

What is the IUPAC name of dimethyl-(1-octadec-9-enoxyethyl)-(2-octadec-9-enoxy-2-oxoethyl)azanium chloride?
The IUPAC name of dimethyl-(1-octadec-9-enoxyethyl)-(2-octadec-9-enoxy-2-oxoethyl)azanium chloride (CID 173211442) is dimethyl-(1-octadec-9-enoxyethyl)-(2-octadec-9-enoxy-2-oxoethyl)azanium chloride.
What is the SMILES notation for dimethyl-(1-octadec-9-enoxyethyl)-(2-octadec-9-enoxy-2-oxoethyl)azanium chloride?
The canonical SMILES for dimethyl-(1-octadec-9-enoxyethyl)-(2-octadec-9-enoxy-2-oxoethyl)azanium chloride is CCCCCCCCC=CCCCCCCCCOC(=O)C[N+](C)(C)C(C)OCCCCCCCCC=CCCCCCCCC.[Cl-].
What is the InChIKey of dimethyl-(1-octadec-9-enoxyethyl)-(2-octadec-9-enoxy-2-oxoethyl)azanium chloride?
The InChIKey is VTVWJFJKUNELCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H82NO3.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45-41(3)43(4,5)40-42(44)46-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,41H,6-19,24-40H2,1-5H3;1H/q+1;/p-1.
What are the key properties of dimethyl-(1-octadec-9-enoxyethyl)-(2-octadec-9-enoxy-2-oxoethyl)azanium chloride?
dimethyl-(1-octadec-9-enoxyethyl)-(2-octadec-9-enoxy-2-oxoethyl)azanium chloride has a molecular weight of 684.58 g/mol, XLogP of 10.05, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(1-octadec-9-enoxyethyl)-(2-octadec-9-enoxy-2-oxoethyl)azanium chloride is sourced from PubChem (CID 173211442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).