trimethyl-[2-[[propoxy-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide

C13H35Br2N4O2P — CID 29468

IUPACtrimethyl-[2-[[propoxy-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide
SMILESCCCOP(=O)(NCC[N+](C)(C)C)NCC[N+](C)(C)C.[Br-].[Br-]
InChIInChI=1S/C13H35N4O2P.2BrH/c1-8-13-19-20(18,14-9-11-16(2,3)4)15-10-12-17(5,6)7;;/h8-13H2,1-7H3,(H2,14,15,18);2*1H/q+2;;/p-2
InChIKeyRWVGENHLFLCGAX-UHFFFAOYSA-L
MW470.23 g/mol
LogP-4.88
Rot. Bonds11

About trimethyl-[2-[[propoxy-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide

trimethyl-[2-[[propoxy-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide (PubChem CID 29468) has the molecular formula C13H35Br2N4O2P and a molecular weight of 470.23 g/mol. Its IUPAC name is trimethyl-[2-[[propoxy-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide.

Molecular Properties

Compound Nametrimethyl-[2-[[propoxy-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide
PubChem CID29468
Molecular FormulaC13H35Br2N4O2P
Molecular Weight470.23 g/mol
Exact Mass468.09
IUPAC Nametrimethyl-[2-[[propoxy-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide
SMILESCCCOP(=O)(NCC[N+](C)(C)C)NCC[N+](C)(C)C.[Br-].[Br-]
InChIInChI=1S/C13H35N4O2P.2BrH/c1-8-13-19-20(18,14-9-11-16(2,3)4)15-10-12-17(5,6)7;;/h8-13H2,1-7H3,(H2,14,15,18);2*1H/q+2;;/p-2
InChIKeyRWVGENHLFLCGAX-UHFFFAOYSA-L
XLogP-4.88
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.23
LogP ≤ 5-4.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[hydroxy(tetradecoxy)phosphoryl]amino]ethyl-trimethylazanium
CID 44574643
2-[methoxy(propoxy)phosphoryl]oxyethyl-trimethylazanium
CID 163641809
ethane;2-[methoxy(propoxy)phosphoryl]oxyethyl-trimethylazanium
CID 176693760
N-[ethoxy(propylamino)phosphoryl]propan-1-amine
CID 13438201
2-[bis(10-hexylsulfanyloctadecoxy)phosphorylamino]ethyl-trimethylazanium
CID 126737815
1-[methyl(propoxy)phosphoryl]oxypropane
CID 566276
1-[dimethoxyphosphoryl(propoxy)phosphoryl]oxypropane
CID 18430553
[hydroxy(propoxy)phosphoryl]oxy-trimethylazanium
CID 154512469
3-[fluoro(methyl)phosphoryl]oxypropyl-trimethylazanium iodide
CID 16109
2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282780
4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate
CID 13282785
trimethyl-[2-[methyl(2-tridecoxyethoxy)phosphoryl]oxyethyl]azanium
CID 91488158

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[[propoxy-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide?
The IUPAC name of trimethyl-[2-[[propoxy-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide (CID 29468) is trimethyl-[2-[[propoxy-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide.
What is the SMILES notation for trimethyl-[2-[[propoxy-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide?
The canonical SMILES for trimethyl-[2-[[propoxy-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide is CCCOP(=O)(NCC[N+](C)(C)C)NCC[N+](C)(C)C.[Br-].[Br-].
What is the InChIKey of trimethyl-[2-[[propoxy-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide?
The InChIKey is RWVGENHLFLCGAX-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H35N4O2P.2BrH/c1-8-13-19-20(18,14-9-11-16(2,3)4)15-10-12-17(5,6)7;;/h8-13H2,1-7H3,(H2,14,15,18);2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[2-[[propoxy-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide?
trimethyl-[2-[[propoxy-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide has a molecular weight of 470.23 g/mol, XLogP of -4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[propoxy-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide is sourced from PubChem (CID 29468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).