[3-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride

C14H31Cl2N3O2 — CID 138394840

IUPAC[3-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride
SMILESC=C(C)C(=O)NCC[N+](C)(C)CC(O)C[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C14H30N3O2.2ClH/c1-12(2)14(19)15-8-9-17(6,7)11-13(18)10-16(3,4)5;;/h13,18H,1,8-11H2,2-7H3;2*1H/q+1;;/p-1
InChIKeyYOHGVGOKQUXMTK-UHFFFAOYSA-M
MW344.33 g/mol
LogP-6.17
Rot. Bonds8

About [3-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride

[3-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride (PubChem CID 138394840) has the molecular formula C14H31Cl2N3O2 and a molecular weight of 344.33 g/mol. Its IUPAC name is [3-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride.

Molecular Properties

Compound Name[3-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride
PubChem CID138394840
Molecular FormulaC14H31Cl2N3O2
Molecular Weight344.33 g/mol
Exact Mass343.18
IUPAC Name[3-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride
SMILESC=C(C)C(=O)NCC[N+](C)(C)CC(O)C[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C14H30N3O2.2ClH/c1-12(2)14(19)15-8-9-17(6,7)11-13(18)10-16(3,4)5;;/h13,18H,1,8-11H2,2-7H3;2*1H/q+1;;/p-1
InChIKeyYOHGVGOKQUXMTK-UHFFFAOYSA-M
XLogP-6.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 5-6.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride?
The IUPAC name of [3-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride (CID 138394840) is [3-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride.
What is the SMILES notation for [3-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride?
The canonical SMILES for [3-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride is C=C(C)C(=O)NCC[N+](C)(C)CC(O)C[N+](C)(C)C.[Cl-].[Cl-].
What is the InChIKey of [3-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride?
The InChIKey is YOHGVGOKQUXMTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H30N3O2.2ClH/c1-12(2)14(19)15-8-9-17(6,7)11-13(18)10-16(3,4)5;;/h13,18H,1,8-11H2,2-7H3;2*1H/q+1;;/p-1.
What are the key properties of [3-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride?
[3-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride has a molecular weight of 344.33 g/mol, XLogP of -6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride is sourced from PubChem (CID 138394840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).