(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride

C38H78Cl2N2O4 — CID 19670

IUPAC(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride
SMILESCCCCCCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCC.[Cl-].[Cl-]
InChIInChI=1S/C38H78N2O4.2ClH/c1-7-9-11-13-15-17-19-21-25-29-33-43-37(41)35-39(3,4)31-27-23-24-28-32-40(5,6)36-38(42)44-34-30-26-22-20-18-16-14-12-10-8-2;;/h7-36H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyXINQFOMFQFGGCQ-UHFFFAOYSA-L
MW697.96 g/mol
LogP3.64
Rot. Bonds33

About (2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride

(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride (PubChem CID 19670) has the molecular formula C38H78Cl2N2O4 and a molecular weight of 697.96 g/mol. Its IUPAC name is (2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride.

Molecular Properties

Compound Name(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride
PubChem CID19670
Molecular FormulaC38H78Cl2N2O4
Molecular Weight697.96 g/mol
Exact Mass696.53
IUPAC Name(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride
SMILESCCCCCCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCC.[Cl-].[Cl-]
InChIInChI=1S/C38H78N2O4.2ClH/c1-7-9-11-13-15-17-19-21-25-29-33-43-37(41)35-39(3,4)31-27-23-24-28-32-40(5,6)36-38(42)44-34-30-26-22-20-18-16-14-12-10-8-2;;/h7-36H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyXINQFOMFQFGGCQ-UHFFFAOYSA-L
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.96
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride with MolForge

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Launch Full Analysis

Related Compounds

Ethonium
CID 30869
Ethanaminium, 2-(dodecyloxy)-N,N,N-trimethyl-2-oxo-, chloride (1:1)
CID 3036596
Ammonium, hexamethylenebis((carboxymethyl)dimethyl-, dichloride, didecyl ester
CID 29016
Ammonium, ethylenebis((carboxymethyl)dimethyl-, dichloride, didodecyl ester
CID 30871
1,2-Ethanediaminium, N1-[2-[dimethyl[2-(octadecyloxy)-2-oxoethyl]ammonio]ethyl]-N1,N2,N2-trimethyl-N1,N2-bis[2-(octadecyloxy)-2-oxoethyl]-, chloride (1:3)
CID 168829
(2-Dodecoxy-2-oxoethyl)-[2-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-dimethylazanium dibromide
CID 13785919
2-[Dimethyl-(2-oxo-2-tetradecoxyethyl)azaniumyl]ethyl-dimethyl-(2-oxo-2-tetradecoxyethyl)azanium dibromide
CID 13785920
3-[Bis[3-[(2-heptoxy-2-oxoethyl)-dimethylazaniumyl]propyl]amino]propyl-(2-heptoxy-2-oxoethyl)-dimethylazanium tribromide
CID 137632599
3-[Bis[3-[dimethyl-(2-nonoxy-2-oxoethyl)azaniumyl]propyl]amino]propyl-dimethyl-(2-nonoxy-2-oxoethyl)azanium tribromide
CID 137633111
Bis[3-[dimethyl-(2-oxo-2-tetradecoxyethyl)azaniumyl]propyl]-methyl-(2-oxo-2-tetradecoxyethyl)azanium tribromide
CID 137641646
3-[Bis[3-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]propyl]amino]propyl-(2-dodecoxy-2-oxoethyl)-dimethylazanium tribromide
CID 137642466
3-[Bis[3-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]propyl]amino]propyl-(2-decoxy-2-oxoethyl)-dimethylazanium tribromide
CID 137643253

Frequently Asked Questions

What is the IUPAC name of (2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride?
The IUPAC name of (2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride (CID 19670) is (2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride.
What is the SMILES notation for (2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride?
The canonical SMILES for (2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride is CCCCCCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCC.[Cl-].[Cl-].
What is the InChIKey of (2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride?
The InChIKey is XINQFOMFQFGGCQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H78N2O4.2ClH/c1-7-9-11-13-15-17-19-21-25-29-33-43-37(41)35-39(3,4)31-27-23-24-28-32-40(5,6)36-38(42)44-34-30-26-22-20-18-16-14-12-10-8-2;;/h7-36H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of (2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride?
(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride has a molecular weight of 697.96 g/mol, XLogP of 3.64, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride is sourced from PubChem (CID 19670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).