(2-hexadecoxy-2-oxoethyl)-bis[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-methylazanium chloride

C63H128ClN3O6+2 — CID 156594939

IUPAC(2-hexadecoxy-2-oxoethyl)-bis[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-methylazanium chloride
SMILESCCCCCCCCCCCCCCCCOC(=O)C[N+](C)(C)CC[N+](C)(CC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC)CC(=O)OCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C63H128N3O6.ClH/c1-9-12-15-18-21-24-27-30-33-36-39-42-45-48-55-70-61(67)58-64(4,5)51-53-66(8,60-63(69)72-57-50-47-44-41-38-35-32-29-26-23-20-17-14-11-3)54-52-65(6,7)59-62(68)71-56-49-46-43-40-37-34-31-28-25-22-19-16-13-10-2;/h9-60H2,1-8H3;1H/q+3;/p-1
InChIKeyMVCBAFJCGPBKPX-UHFFFAOYSA-M
MW1059.18 g/mol
LogP13.66
Rot. Bonds57

About (2-hexadecoxy-2-oxoethyl)-bis[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-methylazanium chloride

(2-hexadecoxy-2-oxoethyl)-bis[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-methylazanium chloride (PubChem CID 156594939) has the molecular formula C63H128ClN3O6+2 and a molecular weight of 1059.18 g/mol. Its IUPAC name is (2-hexadecoxy-2-oxoethyl)-bis[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-methylazanium chloride.

Molecular Properties

Compound Name(2-hexadecoxy-2-oxoethyl)-bis[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-methylazanium chloride
PubChem CID156594939
Molecular FormulaC63H128ClN3O6+2
Molecular Weight1059.18 g/mol
Exact Mass1057.95
IUPAC Name(2-hexadecoxy-2-oxoethyl)-bis[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-methylazanium chloride
SMILESCCCCCCCCCCCCCCCCOC(=O)C[N+](C)(C)CC[N+](C)(CC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC)CC(=O)OCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C63H128N3O6.ClH/c1-9-12-15-18-21-24-27-30-33-36-39-42-45-48-55-70-61(67)58-64(4,5)51-53-66(8,60-63(69)72-57-50-47-44-41-38-35-32-29-26-23-20-17-14-11-3)54-52-65(6,7)59-62(68)71-56-49-46-43-40-37-34-31-28-25-22-19-16-13-10-2;/h9-60H2,1-8H3;1H/q+3;/p-1
InChIKeyMVCBAFJCGPBKPX-UHFFFAOYSA-M
XLogP13.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds57
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.18
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2-hexadecoxy-2-oxoethyl)-bis[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-methylazanium chloride 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)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium
CID 5237040
(2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride
CID 156699850
(2-decoxy-2-oxoethyl)-[2-(2-hydroxyethoxy)ethyl]-dimethylazanium
CID 175686184
tributyl-(2-dodecoxy-2-oxoethyl)azanium
CID 3654865
(2-decoxy-2-oxoethyl)-triethylazanium chloride
CID 12573194
(2-hexadecoxy-2-oxoethyl)-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium
CID 100914638
(2-decoxy-2-oxoethyl)-triethylazanium
CID 3090772
(2-methoxy-2-oxoethyl)-dimethyl-tetradecylazanium
CID 12573214
dodecyl-(2-methoxy-2-oxoethyl)-dimethylazanium
CID 12573210
3-[[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate
CID 177466237
(2-dodecoxy-2-oxoethyl)-tris(2-hydroxyethyl)azanium
CID 100972951

Frequently Asked Questions

What is the IUPAC name of (2-hexadecoxy-2-oxoethyl)-bis[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-methylazanium chloride?
The IUPAC name of (2-hexadecoxy-2-oxoethyl)-bis[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-methylazanium chloride (CID 156594939) is (2-hexadecoxy-2-oxoethyl)-bis[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-methylazanium chloride.
What is the SMILES notation for (2-hexadecoxy-2-oxoethyl)-bis[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-methylazanium chloride?
The canonical SMILES for (2-hexadecoxy-2-oxoethyl)-bis[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-methylazanium chloride is CCCCCCCCCCCCCCCCOC(=O)C[N+](C)(C)CC[N+](C)(CC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC)CC(=O)OCCCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of (2-hexadecoxy-2-oxoethyl)-bis[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-methylazanium chloride?
The InChIKey is MVCBAFJCGPBKPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C63H128N3O6.ClH/c1-9-12-15-18-21-24-27-30-33-36-39-42-45-48-55-70-61(67)58-64(4,5)51-53-66(8,60-63(69)72-57-50-47-44-41-38-35-32-29-26-23-20-17-14-11-3)54-52-65(6,7)59-62(68)71-56-49-46-43-40-37-34-31-28-25-22-19-16-13-10-2;/h9-60H2,1-8H3;1H/q+3;/p-1.
What are the key properties of (2-hexadecoxy-2-oxoethyl)-bis[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-methylazanium chloride?
(2-hexadecoxy-2-oxoethyl)-bis[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-methylazanium chloride has a molecular weight of 1059.18 g/mol, XLogP of 13.66, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexadecoxy-2-oxoethyl)-bis[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-methylazanium chloride is sourced from PubChem (CID 156594939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).