dimethyl-bis(1-octadecoxypropyl)azanium

C44H92NO2+ — CID 146225561

IUPACdimethyl-bis(1-octadecoxypropyl)azanium
SMILESCCCCCCCCCCCCCCCCCCOC(CC)[N+](C)(C)C(CC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H92NO2/c1-7-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46-43(9-3)45(5,6)44(10-4)47-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-8-2/h43-44H,7-42H2,1-6H3/q+1
InChIKeyXPJMVYXMSCKALK-UHFFFAOYSA-N
MW667.23 g/mol
LogP15.09
Rot. Bonds40

About dimethyl-bis(1-octadecoxypropyl)azanium

dimethyl-bis(1-octadecoxypropyl)azanium (PubChem CID 146225561) has the molecular formula C44H92NO2+ and a molecular weight of 667.23 g/mol. Its IUPAC name is dimethyl-bis(1-octadecoxypropyl)azanium.

Molecular Properties

Compound Namedimethyl-bis(1-octadecoxypropyl)azanium
PubChem CID146225561
Molecular FormulaC44H92NO2+
Molecular Weight667.23 g/mol
Exact Mass666.71
IUPAC Namedimethyl-bis(1-octadecoxypropyl)azanium
SMILESCCCCCCCCCCCCCCCCCCOC(CC)[N+](C)(C)C(CC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H92NO2/c1-7-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46-43(9-3)45(5,6)44(10-4)47-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-8-2/h43-44H,7-42H2,1-6H3/q+1
InChIKeyXPJMVYXMSCKALK-UHFFFAOYSA-N
XLogP15.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.23
LogP ≤ 515.09
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-hexadecoxybutyl(trimethyl)azanium
CID 175044547
dimethyl-bis(1-octadecoxyethyl)azanium chloride
CID 19357529
(3-hydroxy-1-octadecoxypropyl)-trimethylazanium
CID 87095169
1-pentan-3-yloxydecane
CID 173279604
trimethyl(1-tetradecoxyethyl)azanium
CID 19964252
trimethyl(1-tridecoxyethyl)azanium
CID 19964271
[(2S,3R)-2,3-didodecoxy-4-(trimethylazaniumyl)butyl]-trimethylazanium
CID 100928868
1-(difluoromethoxy)decane
CID 14400535
1-(1-propoxypropoxy)hexane
CID 89482622
1-hexoxypropylsilane
CID 174351834
1-undecoxypropan-1-ol
CID 139971923
1-heptoxypropan-1-ol
CID 19598529

Frequently Asked Questions

What is the IUPAC name of dimethyl-bis(1-octadecoxypropyl)azanium?
The IUPAC name of dimethyl-bis(1-octadecoxypropyl)azanium (CID 146225561) is dimethyl-bis(1-octadecoxypropyl)azanium.
What is the SMILES notation for dimethyl-bis(1-octadecoxypropyl)azanium?
The canonical SMILES for dimethyl-bis(1-octadecoxypropyl)azanium is CCCCCCCCCCCCCCCCCCOC(CC)[N+](C)(C)C(CC)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of dimethyl-bis(1-octadecoxypropyl)azanium?
The InChIKey is XPJMVYXMSCKALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H92NO2/c1-7-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46-43(9-3)45(5,6)44(10-4)47-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-8-2/h43-44H,7-42H2,1-6H3/q+1.
What are the key properties of dimethyl-bis(1-octadecoxypropyl)azanium?
dimethyl-bis(1-octadecoxypropyl)azanium has a molecular weight of 667.23 g/mol, XLogP of 15.09, 40 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis(1-octadecoxypropyl)azanium is sourced from PubChem (CID 146225561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).