dimethyl-bis(octadec-9-enyl)azanium hydroxide

C38H77NO — CID 173237663

IUPACdimethyl-bis(octadec-9-enyl)azanium hydroxide
SMILESCCCCCCCCC=CCCCCCCCC[N+](C)(C)CCCCCCCCC=CCCCCCCCC.[OH-]
InChIInChI=1S/C38H76N.H2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22H,5-18,23-38H2,1-4H3;1H2/q+1;/p-1
InChIKeyIYBBKWQUYOBONY-UHFFFAOYSA-M
MW564.04 g/mol
LogP12.96
Rot. Bonds32

About dimethyl-bis(octadec-9-enyl)azanium hydroxide

dimethyl-bis(octadec-9-enyl)azanium hydroxide (PubChem CID 173237663) has the molecular formula C38H77NO and a molecular weight of 564.04 g/mol. Its IUPAC name is dimethyl-bis(octadec-9-enyl)azanium hydroxide.

Molecular Properties

Compound Namedimethyl-bis(octadec-9-enyl)azanium hydroxide
PubChem CID173237663
Molecular FormulaC38H77NO
Molecular Weight564.04 g/mol
Exact Mass563.60
IUPAC Namedimethyl-bis(octadec-9-enyl)azanium hydroxide
SMILESCCCCCCCCC=CCCCCCCCC[N+](C)(C)CCCCCCCCC=CCCCCCCCC.[OH-]
InChIInChI=1S/C38H76N.H2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22H,5-18,23-38H2,1-4H3;1H2/q+1;/p-1
InChIKeyIYBBKWQUYOBONY-UHFFFAOYSA-M
XLogP12.96
TPSA30.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.04
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

dimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]-[(Z)-octadec-9-enyl]azanium
CID 88625479
bis[(9Z,12Z,27Z)-hexatriaconta-9,12,27-trienyl]-dimethylazanium chloride
CID 139678890
ethyl-dimethyl-octadec-9-enylazanium bromide
CID 22958
trimethyl-[(E)-octadec-9-enyl]azanium hydroxide
CID 87880829
didecyl(dimethyl)azanium hydroxide
CID 11595363
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
decyl-heptadecyl-dimethylazanium
CID 22158969

Frequently Asked Questions

What is the IUPAC name of dimethyl-bis(octadec-9-enyl)azanium hydroxide?
The IUPAC name of dimethyl-bis(octadec-9-enyl)azanium hydroxide (CID 173237663) is dimethyl-bis(octadec-9-enyl)azanium hydroxide.
What is the SMILES notation for dimethyl-bis(octadec-9-enyl)azanium hydroxide?
The canonical SMILES for dimethyl-bis(octadec-9-enyl)azanium hydroxide is CCCCCCCCC=CCCCCCCCC[N+](C)(C)CCCCCCCCC=CCCCCCCCC.[OH-].
What is the InChIKey of dimethyl-bis(octadec-9-enyl)azanium hydroxide?
The InChIKey is IYBBKWQUYOBONY-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H76N.H2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22H,5-18,23-38H2,1-4H3;1H2/q+1;/p-1.
What are the key properties of dimethyl-bis(octadec-9-enyl)azanium hydroxide?
dimethyl-bis(octadec-9-enyl)azanium hydroxide has a molecular weight of 564.04 g/mol, XLogP of 12.96, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis(octadec-9-enyl)azanium hydroxide is sourced from PubChem (CID 173237663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).