methane;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;dibromide;dichloride

C22H53Br2Cl2N3O3-2 — CID 159318487

About methane;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;dibromide;dichloride

methane;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;dibromide;dichloride (PubChem CID 159318487) has the molecular formula C22H53Br2Cl2N3O3-2 and a molecular weight of 638.40 g/mol. Its IUPAC name is methane;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;dibromide;dichloride.

Molecular Properties

• Compound Name: methane;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;dibromide;dichloride
• PubChem CID: 159318487
• Molecular Formula: C22H53Br2Cl2N3O3-2
• Molecular Weight: 638.40 g/mol
• Exact Mass: 635.18
• IUPAC Name: methane;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;dibromide;dichloride
• SMILES: C.C.C.C.C=C(C)C(=O)NCC[N+](C)(C)C.C=C(C)C(=O)OCC[N+](C)(C)C.[Br-].[Br-].[Cl-].[Cl-]
• InChI: InChI=1S/C9H18N2O.C9H18NO2.4CH4.2BrH.2ClH/c1-8(2)9(12)10-6-7-11(3,4)5;1-8(2)9(11)12-7-6-10(3,4)5;;;;;;;;/h2*1,6-7H2,2-5H3;4*1H4;4*1H/q;+1;;;;;;;;/p-3
• InChIKey: VGWBCCDYVKDBKV-UHFFFAOYSA-K
• XLogP: -8.24
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.40
LogP ≤ 5	-8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;dibromide;dichloride?

The IUPAC name of methane;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;dibromide;dichloride (CID 159318487) is methane;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;dibromide;dichloride.

What is the SMILES notation for methane;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;dibromide;dichloride?

The canonical SMILES for methane;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;dibromide;dichloride is C.C.C.C.C=C(C)C(=O)NCC[N+](C)(C)C.C=C(C)C(=O)OCC[N+](C)(C)C.[Br-].[Br-].[Cl-].[Cl-].

What is the InChIKey of methane;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;dibromide;dichloride?

The InChIKey is VGWBCCDYVKDBKV-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H18N2O.C9H18NO2.4CH4.2BrH.2ClH/c1-8(2)9(12)10-6-7-11(3,4)5;1-8(2)9(11)12-7-6-10(3,4)5;;;;;;;;/h2*1,6-7H2,2-5H3;4*1H4;4*1H/q;+1;;;;;;;;/p-3.

What are the key properties of methane;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;dibromide;dichloride?

methane;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;dibromide;dichloride has a molecular weight of 638.40 g/mol, XLogP of -8.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methane;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;dibromide;dichloride is sourced from PubChem (CID 159318487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).