azanium [3,4-dimethyl-5-(2-methylprop-2-enoyloxy)hexan-3-yl] sulfate

C12H25NO6S — CID 153465464

IUPACazanium [3,4-dimethyl-5-(2-methylprop-2-enoyloxy)hexan-3-yl] sulfate
SMILESC=C(C)C(=O)OC(C)C(C)C(C)(CC)OS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C12H22O6S.H3N/c1-7-12(6,18-19(14,15)16)9(4)10(5)17-11(13)8(2)3;/h9-10H,2,7H2,1,3-6H3,(H,14,15,16);1H3
InChIKeyZDLKVUOWOFNADH-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.15
Rot. Bonds7

About azanium [3,4-dimethyl-5-(2-methylprop-2-enoyloxy)hexan-3-yl] sulfate

azanium [3,4-dimethyl-5-(2-methylprop-2-enoyloxy)hexan-3-yl] sulfate (PubChem CID 153465464) has the molecular formula C12H25NO6S and a molecular weight of 311.40 g/mol. Its IUPAC name is azanium [3,4-dimethyl-5-(2-methylprop-2-enoyloxy)hexan-3-yl] sulfate.

Molecular Properties

Compound Nameazanium [3,4-dimethyl-5-(2-methylprop-2-enoyloxy)hexan-3-yl] sulfate
PubChem CID153465464
Molecular FormulaC12H25NO6S
Molecular Weight311.40 g/mol
Exact Mass311.14
IUPAC Nameazanium [3,4-dimethyl-5-(2-methylprop-2-enoyloxy)hexan-3-yl] sulfate
SMILESC=C(C)C(=O)OC(C)C(C)C(C)(CC)OS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C12H22O6S.H3N/c1-7-12(6,18-19(14,15)16)9(4)10(5)17-11(13)8(2)3;/h9-10H,2,7H2,1,3-6H3,(H,14,15,16);1H3
InChIKeyZDLKVUOWOFNADH-UHFFFAOYSA-N
XLogP2.15
TPSA129.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
lithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate
CID 122610801
ethyl sulfate;triethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 140549168
3,4,4-trimethylpentan-2-yl 2-methylidenebutanoate
CID 156770840
1-fluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
CID 150023778
[3-methyl-3-(methylamino)pentan-2-yl] 2-methylprop-2-enoate
CID 91213887
propan-2-yl 2-methylprop-2-enoate
CID 146421311
1-(1,1-diethoxyethylamino)ethyl 2-methylprop-2-enoate
CID 139878668
2-[1-(2-methylprop-2-enoyloxy)ethyl]pentyl 2-methylprop-2-enoate
CID 154099219
3-(methanesulfonamido)butan-2-yl 2-methylprop-2-enoate
CID 139973187
butyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]phosphanium
CID 175290626
1-(2-methylpentadecan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrobromide
CID 175075284

Frequently Asked Questions

What is the IUPAC name of azanium [3,4-dimethyl-5-(2-methylprop-2-enoyloxy)hexan-3-yl] sulfate?
The IUPAC name of azanium [3,4-dimethyl-5-(2-methylprop-2-enoyloxy)hexan-3-yl] sulfate (CID 153465464) is azanium [3,4-dimethyl-5-(2-methylprop-2-enoyloxy)hexan-3-yl] sulfate.
What is the SMILES notation for azanium [3,4-dimethyl-5-(2-methylprop-2-enoyloxy)hexan-3-yl] sulfate?
The canonical SMILES for azanium [3,4-dimethyl-5-(2-methylprop-2-enoyloxy)hexan-3-yl] sulfate is C=C(C)C(=O)OC(C)C(C)C(C)(CC)OS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium [3,4-dimethyl-5-(2-methylprop-2-enoyloxy)hexan-3-yl] sulfate?
The InChIKey is ZDLKVUOWOFNADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6S.H3N/c1-7-12(6,18-19(14,15)16)9(4)10(5)17-11(13)8(2)3;/h9-10H,2,7H2,1,3-6H3,(H,14,15,16);1H3.
What are the key properties of azanium [3,4-dimethyl-5-(2-methylprop-2-enoyloxy)hexan-3-yl] sulfate?
azanium [3,4-dimethyl-5-(2-methylprop-2-enoyloxy)hexan-3-yl] sulfate has a molecular weight of 311.40 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium [3,4-dimethyl-5-(2-methylprop-2-enoyloxy)hexan-3-yl] sulfate is sourced from PubChem (CID 153465464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).