ethane-1,2-diol;bis(2-methylprop-2-enoate);tris(trimethyl(1-phenylprop-2-enyl)azanium);chloride

C46H70ClN3O6 — CID 173013341

IUPACethane-1,2-diol;bis(2-methylprop-2-enoate);tris(trimethyl(1-phenylprop-2-enyl)azanium);chloride
SMILESC=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=CC(c1ccccc1)[N+](C)(C)C.C=CC(c1ccccc1)[N+](C)(C)C.C=CC(c1ccccc1)[N+](C)(C)C.OCCO.[Cl-]
InChIInChI=1S/3C12H18N.2C4H6O2.C2H6O2.ClH/c3*1-5-12(13(2,3)4)11-9-7-6-8-10-11;2*1-3(2)4(5)6;3-1-2-4;/h3*5-10,12H,1H2,2-4H3;2*1H2,2H3,(H,5,6);3-4H,1-2H2;1H/q3*+1;;;;/p-3
InChIKeyOMOKLBQSPXTNTE-UHFFFAOYSA-K
MW796.53 g/mol
LogP2.46
Rot. Bonds12

About ethane-1,2-diol;bis(2-methylprop-2-enoate);tris(trimethyl(1-phenylprop-2-enyl)azanium);chloride

ethane-1,2-diol;bis(2-methylprop-2-enoate);tris(trimethyl(1-phenylprop-2-enyl)azanium);chloride (PubChem CID 173013341) has the molecular formula C46H70ClN3O6 and a molecular weight of 796.53 g/mol. Its IUPAC name is ethane-1,2-diol;bis(2-methylprop-2-enoate);tris(trimethyl(1-phenylprop-2-enyl)azanium);chloride.

Molecular Properties

Compound Nameethane-1,2-diol;bis(2-methylprop-2-enoate);tris(trimethyl(1-phenylprop-2-enyl)azanium);chloride
PubChem CID173013341
Molecular FormulaC46H70ClN3O6
Molecular Weight796.53 g/mol
Exact Mass795.50
IUPAC Nameethane-1,2-diol;bis(2-methylprop-2-enoate);tris(trimethyl(1-phenylprop-2-enyl)azanium);chloride
SMILESC=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=CC(c1ccccc1)[N+](C)(C)C.C=CC(c1ccccc1)[N+](C)(C)C.C=CC(c1ccccc1)[N+](C)(C)C.OCCO.[Cl-]
InChIInChI=1S/3C12H18N.2C4H6O2.C2H6O2.ClH/c3*1-5-12(13(2,3)4)11-9-7-6-8-10-11;2*1-3(2)4(5)6;3-1-2-4;/h3*5-10,12H,1H2,2-4H3;2*1H2,2H3,(H,5,6);3-4H,1-2H2;1H/q3*+1;;;;/p-3
InChIKeyOMOKLBQSPXTNTE-UHFFFAOYSA-K
XLogP2.46
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500796.53
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

trimethyl-(5-methyl-4-oxo-1-phenylhex-5-enyl)azanium chloride
CID 161017338
dimethyl-(1-phenylprop-2-enyl)-propan-2-ylazanium chloride
CID 139432999
sodium;2-methylprop-2-enoate;styrene
CID 67136540
ethyl-dimethyl-(1-phenylprop-2-enyl)azanium
CID 22066560
trimethyl-(2-oxo-1-phenylethyl)azanium
CID 141410240
calcium;1,2-bis(ethenyl)benzene;bis(2-methylprop-2-enoate)
CID 161431336
dodecyl-bis(2-hydroxyethyl)-(1-phenylprop-2-enyl)azanium chloride
CID 172751748
ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate
CID 22590329
4-phenylhex-5-enoate
CID 140706037
1-hydroxy-3-methyl-1-phenylbut-3-en-2-one
CID 15667859
ethane-1,2-diol;2-ethenylpyridine;bis(2-methylprop-2-enoic acid)
CID 174381680
6-amino-2-methyl-6-phenylhex-1-en-3-one
CID 116570824

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;bis(2-methylprop-2-enoate);tris(trimethyl(1-phenylprop-2-enyl)azanium);chloride?
The IUPAC name of ethane-1,2-diol;bis(2-methylprop-2-enoate);tris(trimethyl(1-phenylprop-2-enyl)azanium);chloride (CID 173013341) is ethane-1,2-diol;bis(2-methylprop-2-enoate);tris(trimethyl(1-phenylprop-2-enyl)azanium);chloride.
What is the SMILES notation for ethane-1,2-diol;bis(2-methylprop-2-enoate);tris(trimethyl(1-phenylprop-2-enyl)azanium);chloride?
The canonical SMILES for ethane-1,2-diol;bis(2-methylprop-2-enoate);tris(trimethyl(1-phenylprop-2-enyl)azanium);chloride is C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=CC(c1ccccc1)[N+](C)(C)C.C=CC(c1ccccc1)[N+](C)(C)C.C=CC(c1ccccc1)[N+](C)(C)C.OCCO.[Cl-].
What is the InChIKey of ethane-1,2-diol;bis(2-methylprop-2-enoate);tris(trimethyl(1-phenylprop-2-enyl)azanium);chloride?
The InChIKey is OMOKLBQSPXTNTE-UHFFFAOYSA-K. The full InChI is InChI=1S/3C12H18N.2C4H6O2.C2H6O2.ClH/c3*1-5-12(13(2,3)4)11-9-7-6-8-10-11;2*1-3(2)4(5)6;3-1-2-4;/h3*5-10,12H,1H2,2-4H3;2*1H2,2H3,(H,5,6);3-4H,1-2H2;1H/q3*+1;;;;/p-3.
What are the key properties of ethane-1,2-diol;bis(2-methylprop-2-enoate);tris(trimethyl(1-phenylprop-2-enyl)azanium);chloride?
ethane-1,2-diol;bis(2-methylprop-2-enoate);tris(trimethyl(1-phenylprop-2-enyl)azanium);chloride has a molecular weight of 796.53 g/mol, XLogP of 2.46, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;bis(2-methylprop-2-enoate);tris(trimethyl(1-phenylprop-2-enyl)azanium);chloride is sourced from PubChem (CID 173013341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).