methyl hydrogen sulfate;trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium;chloride

C13H28ClNO6S — CID 174732478

IUPACmethyl hydrogen sulfate;trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium;chloride
SMILESC=C(C)C(=O)OCCC(C)(C)[N+](C)(C)C.COS(=O)(=O)O.[Cl-]
InChIInChI=1S/C12H24NO2.CH4O4S.ClH/c1-10(2)11(14)15-9-8-12(3,4)13(5,6)7;1-5-6(2,3)4;/h1,8-9H2,2-7H3;1H3,(H,2,3,4);1H/q+1;;/p-1
InChIKeyROGYFNIIQUMGNH-UHFFFAOYSA-M
MW361.89 g/mol
LogP-1.58
Rot. Bonds6

About methyl hydrogen sulfate;trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium;chloride

methyl hydrogen sulfate;trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium;chloride (PubChem CID 174732478) has the molecular formula C13H28ClNO6S and a molecular weight of 361.89 g/mol. Its IUPAC name is methyl hydrogen sulfate;trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium;chloride.

Molecular Properties

Compound Namemethyl hydrogen sulfate;trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium;chloride
PubChem CID174732478
Molecular FormulaC13H28ClNO6S
Molecular Weight361.89 g/mol
Exact Mass361.13
IUPAC Namemethyl hydrogen sulfate;trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium;chloride
SMILESC=C(C)C(=O)OCCC(C)(C)[N+](C)(C)C.COS(=O)(=O)O.[Cl-]
InChIInChI=1S/C12H24NO2.CH4O4S.ClH/c1-10(2)11(14)15-9-8-12(3,4)13(5,6)7;1-5-6(2,3)4;/h1,8-9H2,2-7H3;1H3,(H,2,3,4);1H/q+1;;/p-1
InChIKeyROGYFNIIQUMGNH-UHFFFAOYSA-M
XLogP-1.58
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.89
LogP ≤ 5-1.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium) dichloride
CID 174680654
[3-hydroxy-3-methyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 122518361
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068
CID 87705635
CID 87705635
3,3-dimethylpentyl 2-methylprop-2-enoate
CID 20670454
methyl hydrogen sulfate;2-(pentan-3-ylamino)ethyl 2-methylprop-2-enoate
CID 173435618
3,3-dimethylhexyl 2-methylprop-2-enoate
CID 59157270
hydrogen sulfate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 53470662
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
2-aminoethyl 2-methylprop-2-enoate;methanesulfonic acid
CID 135283326
butyl 2-methylprop-2-enoate;methyl methanesulfonate
CID 175093027
1-hydroxy-3-methyl-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid
CID 152500122

Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium;chloride?
The IUPAC name of methyl hydrogen sulfate;trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium;chloride (CID 174732478) is methyl hydrogen sulfate;trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium;chloride.
What is the SMILES notation for methyl hydrogen sulfate;trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium;chloride?
The canonical SMILES for methyl hydrogen sulfate;trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium;chloride is C=C(C)C(=O)OCCC(C)(C)[N+](C)(C)C.COS(=O)(=O)O.[Cl-].
What is the InChIKey of methyl hydrogen sulfate;trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium;chloride?
The InChIKey is ROGYFNIIQUMGNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24NO2.CH4O4S.ClH/c1-10(2)11(14)15-9-8-12(3,4)13(5,6)7;1-5-6(2,3)4;/h1,8-9H2,2-7H3;1H3,(H,2,3,4);1H/q+1;;/p-1.
What are the key properties of methyl hydrogen sulfate;trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium;chloride?
methyl hydrogen sulfate;trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium;chloride has a molecular weight of 361.89 g/mol, XLogP of -1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium;chloride is sourced from PubChem (CID 174732478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).