benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-diethylazanium dibromide

C34H53Br2N4O2P — CID 29474

IUPACbenzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-diethylazanium dibromide
SMILESCC[N+](CC)(CCCNP(=O)(NCCC[N+](CC)(CC)Cc1ccccc1)Oc1ccccc1)Cc1ccccc1.[Br-].[Br-]
InChIInChI=1S/C34H53N4O2P.2BrH/c1-5-37(6-2,30-32-20-12-9-13-21-32)28-18-26-35-41(39,40-34-24-16-11-17-25-34)36-27-19-29-38(7-3,8-4)31-33-22-14-10-15-23-33;;/h9-17,20-25H,5-8,18-19,26-31H2,1-4H3,(H2,35,36,39);2*1H/q+2;;/p-2
InChIKeyCLKQDBRRSFAKOJ-UHFFFAOYSA-L
MW740.61 g/mol
LogP1.25
Rot. Bonds20

About benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-diethylazanium dibromide

benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-diethylazanium dibromide (PubChem CID 29474) has the molecular formula C34H53Br2N4O2P and a molecular weight of 740.61 g/mol. Its IUPAC name is benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-diethylazanium dibromide.

Molecular Properties

Compound Namebenzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-diethylazanium dibromide
PubChem CID29474
Molecular FormulaC34H53Br2N4O2P
Molecular Weight740.61 g/mol
Exact Mass738.23
IUPAC Namebenzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-diethylazanium dibromide
SMILESCC[N+](CC)(CCCNP(=O)(NCCC[N+](CC)(CC)Cc1ccccc1)Oc1ccccc1)Cc1ccccc1.[Br-].[Br-]
InChIInChI=1S/C34H53N4O2P.2BrH/c1-5-37(6-2,30-32-20-12-9-13-21-32)28-18-26-35-41(39,40-34-24-16-11-17-25-34)36-27-19-29-38(7-3,8-4)31-33-22-14-10-15-23-33;;/h9-17,20-25H,5-8,18-19,26-31H2,1-4H3,(H2,35,36,39);2*1H/q+2;;/p-2
InChIKeyCLKQDBRRSFAKOJ-UHFFFAOYSA-L
XLogP1.25
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.61
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-diethylazanium dibromide?
The IUPAC name of benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-diethylazanium dibromide (CID 29474) is benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-diethylazanium dibromide.
What is the SMILES notation for benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-diethylazanium dibromide?
The canonical SMILES for benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-diethylazanium dibromide is CC[N+](CC)(CCCNP(=O)(NCCC[N+](CC)(CC)Cc1ccccc1)Oc1ccccc1)Cc1ccccc1.[Br-].[Br-].
What is the InChIKey of benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-diethylazanium dibromide?
The InChIKey is CLKQDBRRSFAKOJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H53N4O2P.2BrH/c1-5-37(6-2,30-32-20-12-9-13-21-32)28-18-26-35-41(39,40-34-24-16-11-17-25-34)36-27-19-29-38(7-3,8-4)31-33-22-14-10-15-23-33;;/h9-17,20-25H,5-8,18-19,26-31H2,1-4H3,(H2,35,36,39);2*1H/q+2;;/p-2.
What are the key properties of benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-diethylazanium dibromide?
benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-diethylazanium dibromide has a molecular weight of 740.61 g/mol, XLogP of 1.25, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-diethylazanium dibromide is sourced from PubChem (CID 29474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).