(2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride

C34H70Cl2N2O4S — CID 156699850

IUPAC(2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride
SMILESCCCCCCCCCCCCOC(=O)C[N+](C)(C)CSC[N+](C)(C)CC(=O)OCCCCCCCCCCCC.[Cl-].[Cl-]
InChIInChI=1S/C34H70N2O4S.2ClH/c1-7-9-11-13-15-17-19-21-23-25-27-39-33(37)29-35(3,4)31-41-32-36(5,6)30-34(38)40-28-26-24-22-20-18-16-14-12-10-8-2;;/h7-32H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyHPMOVUJPPGIMLR-UHFFFAOYSA-L
MW673.92 g/mol
LogP2.72
Rot. Bonds30

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

(2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride (PubChem CID 156699850) has the molecular formula C34H70Cl2N2O4S and a molecular weight of 673.92 g/mol. Its IUPAC name is (2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride.

Molecular Properties

Compound Name(2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride
PubChem CID156699850
Molecular FormulaC34H70Cl2N2O4S
Molecular Weight673.92 g/mol
Exact Mass672.44
IUPAC Name(2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride
SMILESCCCCCCCCCCCCOC(=O)C[N+](C)(C)CSC[N+](C)(C)CC(=O)OCCCCCCCCCCCC.[Cl-].[Cl-]
InChIInChI=1S/C34H70N2O4S.2ClH/c1-7-9-11-13-15-17-19-21-23-25-27-39-33(37)29-35(3,4)31-41-32-36(5,6)30-34(38)40-28-26-24-22-20-18-16-14-12-10-8-2;;/h7-32H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyHPMOVUJPPGIMLR-UHFFFAOYSA-L
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.92
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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

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Related Compounds

(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride
CID 156594940
(2-decoxy-2-oxoethyl)-triethylazanium chloride
CID 12573194
(2-hexadecoxy-2-oxoethyl)-bis[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-methylazanium chloride
CID 156594939
(2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium
CID 5237040
(2-decoxy-2-oxoethyl)-triethylazanium
CID 3090772
(2-decoxy-2-oxoethyl)-[2-(2-hydroxyethoxy)ethyl]-dimethylazanium
CID 175686184
(2-decoxy-2-oxoethyl)-dimethyl-propan-2-ylazanium
CID 144771316
tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate
CID 134207809
tributyl-(2-dodecoxy-2-oxoethyl)azanium
CID 3654865
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141

Frequently Asked Questions

What is the IUPAC name of (2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride?
The IUPAC name of (2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride (CID 156699850) is (2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride.
What is the SMILES notation for (2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride?
The canonical SMILES for (2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride is CCCCCCCCCCCCOC(=O)C[N+](C)(C)CSC[N+](C)(C)CC(=O)OCCCCCCCCCCCC.[Cl-].[Cl-].
What is the InChIKey of (2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride?
The InChIKey is HPMOVUJPPGIMLR-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H70N2O4S.2ClH/c1-7-9-11-13-15-17-19-21-23-25-27-39-33(37)29-35(3,4)31-41-32-36(5,6)30-34(38)40-28-26-24-22-20-18-16-14-12-10-8-2;;/h7-32H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of (2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride?
(2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride has a molecular weight of 673.92 g/mol, XLogP of 2.72, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride is sourced from PubChem (CID 156699850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).