trimethyl-[2-[[(4-methylphenoxy)-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide

C17H35Br2N4O2P — CID 30469

IUPACtrimethyl-[2-[[(4-methylphenoxy)-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide
SMILESCc1ccc(OP(=O)(NCC[N+](C)(C)C)NCC[N+](C)(C)C)cc1.[Br-].[Br-]
InChIInChI=1S/C17H35N4O2P.2BrH/c1-16-8-10-17(11-9-16)23-24(22,18-12-14-20(2,3)4)19-13-15-21(5,6)7;;/h8-11H,12-15H2,1-7H3,(H2,18,19,22);2*1H/q+2;;/p-2
InChIKeyCRAXTLNDFVJQDV-UHFFFAOYSA-L
MW518.28 g/mol
LogP-3.92
Rot. Bonds10

About trimethyl-[2-[[(4-methylphenoxy)-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide

trimethyl-[2-[[(4-methylphenoxy)-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide (PubChem CID 30469) has the molecular formula C17H35Br2N4O2P and a molecular weight of 518.28 g/mol. Its IUPAC name is trimethyl-[2-[[(4-methylphenoxy)-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide.

Molecular Properties

Compound Nametrimethyl-[2-[[(4-methylphenoxy)-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide
PubChem CID30469
Molecular FormulaC17H35Br2N4O2P
Molecular Weight518.28 g/mol
Exact Mass516.09
IUPAC Nametrimethyl-[2-[[(4-methylphenoxy)-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide
SMILESCc1ccc(OP(=O)(NCC[N+](C)(C)C)NCC[N+](C)(C)C)cc1.[Br-].[Br-]
InChIInChI=1S/C17H35N4O2P.2BrH/c1-16-8-10-17(11-9-16)23-24(22,18-12-14-20(2,3)4)19-13-15-21(5,6)7;;/h8-11H,12-15H2,1-7H3,(H2,18,19,22);2*1H/q+2;;/p-2
InChIKeyCRAXTLNDFVJQDV-UHFFFAOYSA-L
XLogP-3.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.28
LogP ≤ 5-3.92
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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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[[(4-methylphenoxy)-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide?
The IUPAC name of trimethyl-[2-[[(4-methylphenoxy)-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide (CID 30469) is trimethyl-[2-[[(4-methylphenoxy)-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide.
What is the SMILES notation for trimethyl-[2-[[(4-methylphenoxy)-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide?
The canonical SMILES for trimethyl-[2-[[(4-methylphenoxy)-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide is Cc1ccc(OP(=O)(NCC[N+](C)(C)C)NCC[N+](C)(C)C)cc1.[Br-].[Br-].
What is the InChIKey of trimethyl-[2-[[(4-methylphenoxy)-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide?
The InChIKey is CRAXTLNDFVJQDV-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H35N4O2P.2BrH/c1-16-8-10-17(11-9-16)23-24(22,18-12-14-20(2,3)4)19-13-15-21(5,6)7;;/h8-11H,12-15H2,1-7H3,(H2,18,19,22);2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[2-[[(4-methylphenoxy)-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide?
trimethyl-[2-[[(4-methylphenoxy)-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide has a molecular weight of 518.28 g/mol, XLogP of -3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[(4-methylphenoxy)-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide is sourced from PubChem (CID 30469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).