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

C28H58Cl2N2O4 — CID 23922

IUPAC(2-heptoxy-2-oxoethyl)-[6-[(2-heptoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride
SMILESCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCC.[Cl-].[Cl-]
InChIInChI=1S/C28H58N2O4.2ClH/c1-7-9-11-15-19-23-33-27(31)25-29(3,4)21-17-13-14-18-22-30(5,6)26-28(32)34-24-20-16-12-10-8-2;;/h7-26H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyYJTZXPXLHXZXCR-UHFFFAOYSA-L
MW557.69 g/mol
LogP-0.27
Rot. Bonds23

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

(2-heptoxy-2-oxoethyl)-[6-[(2-heptoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride (PubChem CID 23922) has the molecular formula C28H58Cl2N2O4 and a molecular weight of 557.69 g/mol. Its IUPAC name is (2-heptoxy-2-oxoethyl)-[6-[(2-heptoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride.

Molecular Properties

Compound Name(2-heptoxy-2-oxoethyl)-[6-[(2-heptoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride
PubChem CID23922
Molecular FormulaC28H58Cl2N2O4
Molecular Weight557.69 g/mol
Exact Mass556.38
IUPAC Name(2-heptoxy-2-oxoethyl)-[6-[(2-heptoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride
SMILESCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCC.[Cl-].[Cl-]
InChIInChI=1S/C28H58N2O4.2ClH/c1-7-9-11-15-19-23-33-27(31)25-29(3,4)21-17-13-14-18-22-30(5,6)26-28(32)34-24-20-16-12-10-8-2;;/h7-26H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyYJTZXPXLHXZXCR-UHFFFAOYSA-L
XLogP-0.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 5-0.27
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'}

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Related Compounds

Ethonium
CID 30869
Ethanaminium, 2-(dodecyloxy)-N,N,N-trimethyl-2-oxo-, chloride (1:1)
CID 3036596
N-(2-ethoxy-2-oxoethyl)-N,N-dimethylhexadecan-1-aminium chloride
CID 22761786
Dodeconium
CID 19670
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
Prodeconium Bromide
CID 3083817
(2-Heptoxy-2-oxoethyl)-bis[3-[(2-heptoxy-2-oxoethyl)-dimethylazaniumyl]propyl]-methylazanium tribromide
CID 137653310
Ammonium, hexamethylenebis((carboxymethyl)dimethyl-, dichloride, ditetradecyl ester
CID 29002
Ammonium, hexamethylenebis((carboxymethyl)dimethyl-, dichloride, dihexadecyl ester
CID 29004
Ammonium, hexamethylenebis((carboxymethyl)dimethyl-, dichloride, dinonyl ester
CID 29014

Frequently Asked Questions

What is the IUPAC name of (2-heptoxy-2-oxoethyl)-[6-[(2-heptoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride?
The IUPAC name of (2-heptoxy-2-oxoethyl)-[6-[(2-heptoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride (CID 23922) is (2-heptoxy-2-oxoethyl)-[6-[(2-heptoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride.
What is the SMILES notation for (2-heptoxy-2-oxoethyl)-[6-[(2-heptoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride?
The canonical SMILES for (2-heptoxy-2-oxoethyl)-[6-[(2-heptoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride is CCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCC.[Cl-].[Cl-].
What is the InChIKey of (2-heptoxy-2-oxoethyl)-[6-[(2-heptoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride?
The InChIKey is YJTZXPXLHXZXCR-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H58N2O4.2ClH/c1-7-9-11-15-19-23-33-27(31)25-29(3,4)21-17-13-14-18-22-30(5,6)26-28(32)34-24-20-16-12-10-8-2;;/h7-26H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of (2-heptoxy-2-oxoethyl)-[6-[(2-heptoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride?
(2-heptoxy-2-oxoethyl)-[6-[(2-heptoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride has a molecular weight of 557.69 g/mol, XLogP of -0.27, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptoxy-2-oxoethyl)-[6-[(2-heptoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride is sourced from PubChem (CID 23922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).