benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-diethylazanium dibromide

C35H55Br2N4O2P — CID 29472

IUPACbenzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-diethylazanium dibromide
SMILESCC[N+](CC)(CCCNP(=O)(NCCC[N+](CC)(CC)Cc1ccccc1)Oc1ccc(C)cc1)Cc1ccccc1.[Br-].[Br-]
InChIInChI=1S/C35H55N4O2P.2BrH/c1-6-38(7-2,30-33-18-12-10-13-19-33)28-16-26-36-42(40,41-35-24-22-32(5)23-25-35)37-27-17-29-39(8-3,9-4)31-34-20-14-11-15-21-34;;/h10-15,18-25H,6-9,16-17,26-31H2,1-5H3,(H2,36,37,40);2*1H/q+2;;/p-2
InChIKeyNXFXZURIDSYOPT-UHFFFAOYSA-L
MW754.63 g/mol
LogP1.56
Rot. Bonds20

About benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-diethylazanium dibromide

benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-diethylazanium dibromide (PubChem CID 29472) has the molecular formula C35H55Br2N4O2P and a molecular weight of 754.63 g/mol. Its IUPAC name is benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-diethylazanium dibromide.

Molecular Properties

Compound Namebenzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-diethylazanium dibromide
PubChem CID29472
Molecular FormulaC35H55Br2N4O2P
Molecular Weight754.63 g/mol
Exact Mass752.24
IUPAC Namebenzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-diethylazanium dibromide
SMILESCC[N+](CC)(CCCNP(=O)(NCCC[N+](CC)(CC)Cc1ccccc1)Oc1ccc(C)cc1)Cc1ccccc1.[Br-].[Br-]
InChIInChI=1S/C35H55N4O2P.2BrH/c1-6-38(7-2,30-33-18-12-10-13-19-33)28-16-26-36-42(40,41-35-24-22-32(5)23-25-35)37-27-17-29-39(8-3,9-4)31-34-20-14-11-15-21-34;;/h10-15,18-25H,6-9,16-17,26-31H2,1-5H3,(H2,36,37,40);2*1H/q+2;;/p-2
InChIKeyNXFXZURIDSYOPT-UHFFFAOYSA-L
XLogP1.56
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.63
LogP ≤ 51.56
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]-(4-methylphenoxy)phosphoryl]amino]propyl]-diethylazanium dibromide?
The IUPAC name of benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-diethylazanium dibromide (CID 29472) is benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-diethylazanium dibromide.
What is the SMILES notation for benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-diethylazanium dibromide?
The canonical SMILES for benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-diethylazanium dibromide is CC[N+](CC)(CCCNP(=O)(NCCC[N+](CC)(CC)Cc1ccccc1)Oc1ccc(C)cc1)Cc1ccccc1.[Br-].[Br-].
What is the InChIKey of benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-diethylazanium dibromide?
The InChIKey is NXFXZURIDSYOPT-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H55N4O2P.2BrH/c1-6-38(7-2,30-33-18-12-10-13-19-33)28-16-26-36-42(40,41-35-24-22-32(5)23-25-35)37-27-17-29-39(8-3,9-4)31-34-20-14-11-15-21-34;;/h10-15,18-25H,6-9,16-17,26-31H2,1-5H3,(H2,36,37,40);2*1H/q+2;;/p-2.
What are the key properties of benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-diethylazanium dibromide?
benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-diethylazanium dibromide has a molecular weight of 754.63 g/mol, XLogP of 1.56, 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]-(4-methylphenoxy)phosphoryl]amino]propyl]-diethylazanium dibromide is sourced from PubChem (CID 29472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).