dimethyl-bis(1-octadecoxyethyl)azanium chloride

C42H88ClNO2 — CID 19357529

IUPACdimethyl-bis(1-octadecoxyethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCCOC(C)[N+](C)(C)C(C)OCCCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C42H88NO2.ClH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-41(3)43(5,6)42(4)45-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;/h41-42H,7-40H2,1-6H3;1H/q+1;/p-1
InChIKeyREZGWIGPWKPUHP-UHFFFAOYSA-M
MW674.62 g/mol
LogP11.31
Rot. Bonds38

About dimethyl-bis(1-octadecoxyethyl)azanium chloride

dimethyl-bis(1-octadecoxyethyl)azanium chloride (PubChem CID 19357529) has the molecular formula C42H88ClNO2 and a molecular weight of 674.62 g/mol. Its IUPAC name is dimethyl-bis(1-octadecoxyethyl)azanium chloride.

Molecular Properties

Compound Namedimethyl-bis(1-octadecoxyethyl)azanium chloride
PubChem CID19357529
Molecular FormulaC42H88ClNO2
Molecular Weight674.62 g/mol
Exact Mass673.65
IUPAC Namedimethyl-bis(1-octadecoxyethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCCOC(C)[N+](C)(C)C(C)OCCCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C42H88NO2.ClH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-41(3)43(5,6)42(4)45-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;/h41-42H,7-40H2,1-6H3;1H/q+1;/p-1
InChIKeyREZGWIGPWKPUHP-UHFFFAOYSA-M
XLogP11.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.62
LogP ≤ 511.31
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

trimethyl(1-tetradecoxyethyl)azanium
CID 19964252
trimethyl(1-tridecoxyethyl)azanium
CID 19964271
dimethyl-bis(1-octadecoxypropyl)azanium
CID 146225561
dimethyl-(1-octadec-9-enoxyethyl)-(2-octadec-9-enoxy-2-oxoethyl)azanium chloride
CID 173211442
1-heptacontoxyethanol
CID 169098461
1-(1-fluoroethoxy)tridecane
CID 175410550
[(2S,3R)-2,3-didodecoxy-4-(trimethylazaniumyl)butyl]-trimethylazanium
CID 100928868
1-(difluoromethoxy)decane
CID 14400535
1-(4-propan-2-yloxybutoxy)tetradecane
CID 167327232
1-hexan-2-yloxydecane
CID 57029724
1-octan-2-yloxydecane
CID 86220707
1-nonan-2-yloxyoctadecane
CID 88815684

Frequently Asked Questions

What is the IUPAC name of dimethyl-bis(1-octadecoxyethyl)azanium chloride?
The IUPAC name of dimethyl-bis(1-octadecoxyethyl)azanium chloride (CID 19357529) is dimethyl-bis(1-octadecoxyethyl)azanium chloride.
What is the SMILES notation for dimethyl-bis(1-octadecoxyethyl)azanium chloride?
The canonical SMILES for dimethyl-bis(1-octadecoxyethyl)azanium chloride is CCCCCCCCCCCCCCCCCCOC(C)[N+](C)(C)C(C)OCCCCCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of dimethyl-bis(1-octadecoxyethyl)azanium chloride?
The InChIKey is REZGWIGPWKPUHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H88NO2.ClH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-41(3)43(5,6)42(4)45-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;/h41-42H,7-40H2,1-6H3;1H/q+1;/p-1.
What are the key properties of dimethyl-bis(1-octadecoxyethyl)azanium chloride?
dimethyl-bis(1-octadecoxyethyl)azanium chloride has a molecular weight of 674.62 g/mol, XLogP of 11.31, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis(1-octadecoxyethyl)azanium chloride is sourced from PubChem (CID 19357529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).