[2-hydroxy-3-[10-[2-hydroxy-3-(trimethylazaniumyl)propoxy]decoxy]propyl]-trimethylazanium dichloride

C22H50Cl2N2O4 — CID 71623864

IUPAC[2-hydroxy-3-[10-[2-hydroxy-3-(trimethylazaniumyl)propoxy]decoxy]propyl]-trimethylazanium dichloride
SMILESC[N+](C)(C)CC(O)COCCCCCCCCCCOCC(O)C[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C22H50N2O4.2ClH/c1-23(2,3)17-21(25)19-27-15-13-11-9-7-8-10-12-14-16-28-20-22(26)18-24(4,5)6;;/h21-22,25-26H,7-20H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyYICHDTIVEJTESB-UHFFFAOYSA-L
MW477.56 g/mol
LogP-3.72
Rot. Bonds19

About [2-hydroxy-3-[10-[2-hydroxy-3-(trimethylazaniumyl)propoxy]decoxy]propyl]-trimethylazanium dichloride

[2-hydroxy-3-[10-[2-hydroxy-3-(trimethylazaniumyl)propoxy]decoxy]propyl]-trimethylazanium dichloride (PubChem CID 71623864) has the molecular formula C22H50Cl2N2O4 and a molecular weight of 477.56 g/mol. Its IUPAC name is [2-hydroxy-3-[10-[2-hydroxy-3-(trimethylazaniumyl)propoxy]decoxy]propyl]-trimethylazanium dichloride.

Molecular Properties

Compound Name[2-hydroxy-3-[10-[2-hydroxy-3-(trimethylazaniumyl)propoxy]decoxy]propyl]-trimethylazanium dichloride
PubChem CID71623864
Molecular FormulaC22H50Cl2N2O4
Molecular Weight477.56 g/mol
Exact Mass476.31
IUPAC Name[2-hydroxy-3-[10-[2-hydroxy-3-(trimethylazaniumyl)propoxy]decoxy]propyl]-trimethylazanium dichloride
SMILESC[N+](C)(C)CC(O)COCCCCCCCCCCOCC(O)C[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C22H50N2O4.2ClH/c1-23(2,3)17-21(25)19-27-15-13-11-9-7-8-10-12-14-16-28-20-22(26)18-24(4,5)6;;/h21-22,25-26H,7-20H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyYICHDTIVEJTESB-UHFFFAOYSA-L
XLogP-3.72
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 5-3.72
H-Bond Donors ≤ 52
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

(3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride
CID 86243846
(2-hydroxy-3-tetradecoxypropyl)-trimethylazanium chloride
CID 88503365
[3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium
CID 100925499
[2-hydroxy-3-(2-tetradecoxyethoxy)propyl]-trimethylazanium
CID 15825767
triethyl-(2-hydroxy-3-tetradecoxypropyl)azanium chloride
CID 71335416
ethyl-hexadecyl-(2-hydroxy-3-tridecoxypropyl)-methylazanium chloride
CID 139898647
(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide
CID 175686312
(2S)-1-octoxybutan-2-ol
CID 88988399
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
1-icosoxybutan-2-ol
CID 58176389
(2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride
CID 88657652
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl]-trimethylazanium
CID 89337640

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[10-[2-hydroxy-3-(trimethylazaniumyl)propoxy]decoxy]propyl]-trimethylazanium dichloride?
The IUPAC name of [2-hydroxy-3-[10-[2-hydroxy-3-(trimethylazaniumyl)propoxy]decoxy]propyl]-trimethylazanium dichloride (CID 71623864) is [2-hydroxy-3-[10-[2-hydroxy-3-(trimethylazaniumyl)propoxy]decoxy]propyl]-trimethylazanium dichloride.
What is the SMILES notation for [2-hydroxy-3-[10-[2-hydroxy-3-(trimethylazaniumyl)propoxy]decoxy]propyl]-trimethylazanium dichloride?
The canonical SMILES for [2-hydroxy-3-[10-[2-hydroxy-3-(trimethylazaniumyl)propoxy]decoxy]propyl]-trimethylazanium dichloride is C[N+](C)(C)CC(O)COCCCCCCCCCCOCC(O)C[N+](C)(C)C.[Cl-].[Cl-].
What is the InChIKey of [2-hydroxy-3-[10-[2-hydroxy-3-(trimethylazaniumyl)propoxy]decoxy]propyl]-trimethylazanium dichloride?
The InChIKey is YICHDTIVEJTESB-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H50N2O4.2ClH/c1-23(2,3)17-21(25)19-27-15-13-11-9-7-8-10-12-14-16-28-20-22(26)18-24(4,5)6;;/h21-22,25-26H,7-20H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of [2-hydroxy-3-[10-[2-hydroxy-3-(trimethylazaniumyl)propoxy]decoxy]propyl]-trimethylazanium dichloride?
[2-hydroxy-3-[10-[2-hydroxy-3-(trimethylazaniumyl)propoxy]decoxy]propyl]-trimethylazanium dichloride has a molecular weight of 477.56 g/mol, XLogP of -3.72, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[10-[2-hydroxy-3-(trimethylazaniumyl)propoxy]decoxy]propyl]-trimethylazanium dichloride is sourced from PubChem (CID 71623864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).