[2-hydroxy-3-[4-(2-hydroxy-3-methoxypropoxy)butoxy]propyl]-dimethyl-(2-phenoxyethyl)azanium

C21H38NO6+ — CID 155656961

IUPAC[2-hydroxy-3-[4-(2-hydroxy-3-methoxypropoxy)butoxy]propyl]-dimethyl-(2-phenoxyethyl)azanium
SMILESCOCC(O)COCCCCOCC(O)C[N+](C)(C)CCOc1ccccc1
InChIInChI=1S/C21H38NO6/c1-22(2,11-14-28-21-9-5-4-6-10-21)15-19(23)17-26-12-7-8-13-27-18-20(24)16-25-3/h4-6,9-10,19-20,23-24H,7-8,11-18H2,1-3H3/q+1
InChIKeyPRGACUKCHAYHJY-UHFFFAOYSA-N
MW400.54 g/mol
LogP1.32
Rot. Bonds17

About [2-hydroxy-3-[4-(2-hydroxy-3-methoxypropoxy)butoxy]propyl]-dimethyl-(2-phenoxyethyl)azanium

[2-hydroxy-3-[4-(2-hydroxy-3-methoxypropoxy)butoxy]propyl]-dimethyl-(2-phenoxyethyl)azanium (PubChem CID 155656961) has the molecular formula C21H38NO6+ and a molecular weight of 400.54 g/mol. Its IUPAC name is [2-hydroxy-3-[4-(2-hydroxy-3-methoxypropoxy)butoxy]propyl]-dimethyl-(2-phenoxyethyl)azanium.

Molecular Properties

Compound Name[2-hydroxy-3-[4-(2-hydroxy-3-methoxypropoxy)butoxy]propyl]-dimethyl-(2-phenoxyethyl)azanium
PubChem CID155656961
Molecular FormulaC21H38NO6+
Molecular Weight400.54 g/mol
Exact Mass400.27
IUPAC Name[2-hydroxy-3-[4-(2-hydroxy-3-methoxypropoxy)butoxy]propyl]-dimethyl-(2-phenoxyethyl)azanium
SMILESCOCC(O)COCCCCOCC(O)C[N+](C)(C)CCOc1ccccc1
InChIInChI=1S/C21H38NO6/c1-22(2,11-14-28-21-9-5-4-6-10-21)15-19(23)17-26-12-7-8-13-27-18-20(24)16-25-3/h4-6,9-10,19-20,23-24H,7-8,11-18H2,1-3H3/q+1
InChIKeyPRGACUKCHAYHJY-UHFFFAOYSA-N
XLogP1.32
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2-hydroxy-3-methoxypropyl)-dimethyl-(2-phenoxyethyl)azanium
CID 155656966
(2R)-1-(3-phenoxypropoxy)butan-2-ol
CID 158011713
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
ethane;1-methoxy-3-phenoxypropan-2-ol;naphthalene;propane
CID 91084100
disodium;2-(chloromethyl)oxirane;N,N-dimethyl-2-phenoxyethanamine;(2-hydroxy-3-methoxypropyl)-dimethyl-(2-phenoxyethyl)azanium;methanol;2-(methoxymethyl)oxirane;dihydroxide
CID 160963045
1-(2-methoxyethoxy)-3-(3-phenoxypropylamino)propan-2-ol
CID 106989841
1-(2-hydroxyethoxy)-3-phenoxypropan-2-ol
CID 70425205
4-(4-phenoxybutoxy)butoxybenzene
CID 22399981
1-[4-(2-hydroxy-3-methoxypropoxy)butoxy]-3-[methyl-[2-(4-methylphenoxy)ethyl]amino]propan-2-ol
CID 156630032
1,5-diphenoxypentan-3-ol
CID 5314309
(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide
CID 175686312
(4-bromo-5-methoxypentoxy)benzene
CID 62320030

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[4-(2-hydroxy-3-methoxypropoxy)butoxy]propyl]-dimethyl-(2-phenoxyethyl)azanium?
The IUPAC name of [2-hydroxy-3-[4-(2-hydroxy-3-methoxypropoxy)butoxy]propyl]-dimethyl-(2-phenoxyethyl)azanium (CID 155656961) is [2-hydroxy-3-[4-(2-hydroxy-3-methoxypropoxy)butoxy]propyl]-dimethyl-(2-phenoxyethyl)azanium.
What is the SMILES notation for [2-hydroxy-3-[4-(2-hydroxy-3-methoxypropoxy)butoxy]propyl]-dimethyl-(2-phenoxyethyl)azanium?
The canonical SMILES for [2-hydroxy-3-[4-(2-hydroxy-3-methoxypropoxy)butoxy]propyl]-dimethyl-(2-phenoxyethyl)azanium is COCC(O)COCCCCOCC(O)C[N+](C)(C)CCOc1ccccc1.
What is the InChIKey of [2-hydroxy-3-[4-(2-hydroxy-3-methoxypropoxy)butoxy]propyl]-dimethyl-(2-phenoxyethyl)azanium?
The InChIKey is PRGACUKCHAYHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38NO6/c1-22(2,11-14-28-21-9-5-4-6-10-21)15-19(23)17-26-12-7-8-13-27-18-20(24)16-25-3/h4-6,9-10,19-20,23-24H,7-8,11-18H2,1-3H3/q+1.
What are the key properties of [2-hydroxy-3-[4-(2-hydroxy-3-methoxypropoxy)butoxy]propyl]-dimethyl-(2-phenoxyethyl)azanium?
[2-hydroxy-3-[4-(2-hydroxy-3-methoxypropoxy)butoxy]propyl]-dimethyl-(2-phenoxyethyl)azanium has a molecular weight of 400.54 g/mol, XLogP of 1.32, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[4-(2-hydroxy-3-methoxypropoxy)butoxy]propyl]-dimethyl-(2-phenoxyethyl)azanium is sourced from PubChem (CID 155656961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).