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

C15H33Cl2N3O2 — CID 13177836

IUPAC[3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C15H32N3O2.2ClH/c1-13(2)15(20)16-9-8-10-18(6,7)12-14(19)11-17(3,4)5;;/h14,19H,1,8-12H2,2-7H3;2*1H/q+1;;/p-1
InChIKeyVVMNWNNBRFBQDP-UHFFFAOYSA-M
MW358.35 g/mol
LogP-5.78
Rot. Bonds9

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

[3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride (PubChem CID 13177836) has the molecular formula C15H33Cl2N3O2 and a molecular weight of 358.35 g/mol. Its IUPAC name is [3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride.

Molecular Properties

Compound Name[3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride
PubChem CID13177836
Molecular FormulaC15H33Cl2N3O2
Molecular Weight358.35 g/mol
Exact Mass357.19
IUPAC Name[3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C15H32N3O2.2ClH/c1-13(2)15(20)16-9-8-10-18(6,7)12-14(19)11-17(3,4)5;;/h14,19H,1,8-12H2,2-7H3;2*1H/q+1;;/p-1
InChIKeyVVMNWNNBRFBQDP-UHFFFAOYSA-M
XLogP-5.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 5-5.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N-(2-hydroxypropyl)methacrylamide
CID 38622
1,3-Propanediaminium, N1-[3-[[2-[dimethyl[3-[(2-methyl-1-oxo-2-propen-1-yl)amino]propyl]ammonio]acetyl]amino]propyl]-2-hydroxy-N1,N1,N3,N3,N3-pentamethyl-, chloride (1:3)
CID 139596003
1-Propanaminium, 3-chloro-2-hydroxy-N,N-dimethyl-N-(3-((2-methyl-1-oxo-2-propen-1-yl)amino)propyl)-, chloride (1:1)
CID 116860
N,N'-(2-hydroxypropane-1,3-diyl)bis(2-methylprop-2-enamide)
CID 20205156
1-Propanaminium, N-(2-hydroxyethyl)-N,N-dimethyl-3-((2-methyl-1-oxo-2-propen-1-yl)amino)-, acetate (1:1)
CID 172680
Bis-quaternary methacrylamide monomer
CID 138394840
Ethenol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride
CID 87126587
2-Hydroxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 172681
N-(2-((2-Hydroxypropyl)amino)-2-oxoethyl)-2-methyl-2-propenamide
CID 11981225
2-Hydroxy-N1,N1,N1,N3,N3-pentamethyl-N3-{3-[(2-methylacryloyl)amino]propyl}propane-1,3-bis(aminium)
CID 13177837
(3-Chloro-2-hydroxypropyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 116861
[3-[Dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium
CID 138394841

Frequently Asked Questions

What is the IUPAC name of [3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride?
The IUPAC name of [3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride (CID 13177836) is [3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride.
What is the SMILES notation for [3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride?
The canonical SMILES for [3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride is C=C(C)C(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(C)C.[Cl-].[Cl-].
What is the InChIKey of [3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride?
The InChIKey is VVMNWNNBRFBQDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H32N3O2.2ClH/c1-13(2)15(20)16-9-8-10-18(6,7)12-14(19)11-17(3,4)5;;/h14,19H,1,8-12H2,2-7H3;2*1H/q+1;;/p-1.
What are the key properties of [3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride?
[3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride has a molecular weight of 358.35 g/mol, XLogP of -5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride is sourced from PubChem (CID 13177836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).