triethyl-[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-3-yl]azanium chloride

C16H32ClNO3 — CID 174741461

IUPACtriethyl-[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-3-yl]azanium chloride
SMILESC=C(C)C(=O)OCCCC(C(C)O)[N+](CC)(CC)CC.[Cl-]
InChIInChI=1S/C16H32NO3.ClH/c1-7-17(8-2,9-3)15(14(6)18)11-10-12-20-16(19)13(4)5;/h14-15,18H,4,7-12H2,1-3,5-6H3;1H/q+1;/p-1
InChIKeyVBRMKAXYBFPYMT-UHFFFAOYSA-M
MW321.89 g/mol
LogP-0.48
Rot. Bonds10

About triethyl-[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-3-yl]azanium chloride

triethyl-[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-3-yl]azanium chloride (PubChem CID 174741461) has the molecular formula C16H32ClNO3 and a molecular weight of 321.89 g/mol. Its IUPAC name is triethyl-[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-3-yl]azanium chloride.

Molecular Properties

Compound Nametriethyl-[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-3-yl]azanium chloride
PubChem CID174741461
Molecular FormulaC16H32ClNO3
Molecular Weight321.89 g/mol
Exact Mass321.21
IUPAC Nametriethyl-[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-3-yl]azanium chloride
SMILESC=C(C)C(=O)OCCCC(C(C)O)[N+](CC)(CC)CC.[Cl-]
InChIInChI=1S/C16H32NO3.ClH/c1-7-17(8-2,9-3)15(14(6)18)11-10-12-20-16(19)13(4)5;/h14-15,18H,4,7-12H2,1-3,5-6H3;1H/q+1;/p-1
InChIKeyVBRMKAXYBFPYMT-UHFFFAOYSA-M
XLogP-0.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.89
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

triethyl-[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-3-yl]azanium
CID 174741462
(5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate
CID 173435405
azane;trimethyl-[5-(2-methylprop-2-enoyloxy)pentan-2-yl]azanium;chloride;hydrochloride
CID 174806210
(6-hydroxy-4-methylheptyl) 2-methylprop-2-enoate
CID 175163643
2-hydroxy-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid
CID 174585687
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
[7-ethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 155725182
2-ethyl-5-(2-methylprop-2-enoyloxy)pentanoic acid
CID 140531470
4-ethyloctyl 2-methylprop-2-enoate
CID 57022473
(4-hydroxy-4-triethoxysilylbutyl) 2-methylprop-2-enoate
CID 175600409
4-triethoxysilylpentyl 2-methylprop-2-enoate
CID 87402271
4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate
CID 59696121

Frequently Asked Questions

What is the IUPAC name of triethyl-[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-3-yl]azanium chloride?
The IUPAC name of triethyl-[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-3-yl]azanium chloride (CID 174741461) is triethyl-[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-3-yl]azanium chloride.
What is the SMILES notation for triethyl-[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-3-yl]azanium chloride?
The canonical SMILES for triethyl-[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-3-yl]azanium chloride is C=C(C)C(=O)OCCCC(C(C)O)[N+](CC)(CC)CC.[Cl-].
What is the InChIKey of triethyl-[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-3-yl]azanium chloride?
The InChIKey is VBRMKAXYBFPYMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H32NO3.ClH/c1-7-17(8-2,9-3)15(14(6)18)11-10-12-20-16(19)13(4)5;/h14-15,18H,4,7-12H2,1-3,5-6H3;1H/q+1;/p-1.
What are the key properties of triethyl-[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-3-yl]azanium chloride?
triethyl-[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-3-yl]azanium chloride has a molecular weight of 321.89 g/mol, XLogP of -0.48, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-3-yl]azanium chloride is sourced from PubChem (CID 174741461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).