benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-dimethylazanium dibromide

C30H45Br2N4O2P — CID 29470

IUPACbenzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-dimethylazanium dibromide
SMILESC[N+](C)(CCCNP(=O)(NCCC[N+](C)(C)Cc1ccccc1)Oc1ccccc1)Cc1ccccc1.[Br-].[Br-]
InChIInChI=1S/C30H45N4O2P.2BrH/c1-33(2,26-28-16-8-5-9-17-28)24-14-22-31-37(35,36-30-20-12-7-13-21-30)32-23-15-25-34(3,4)27-29-18-10-6-11-19-29;;/h5-13,16-21H,14-15,22-27H2,1-4H3,(H2,31,32,35);2*1H/q+2;;/p-2
InChIKeySZCDHOCLSALTNC-UHFFFAOYSA-L
MW684.50 g/mol
LogP-0.31
Rot. Bonds16

About benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-dimethylazanium dibromide

benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-dimethylazanium dibromide (PubChem CID 29470) has the molecular formula C30H45Br2N4O2P and a molecular weight of 684.50 g/mol. Its IUPAC name is benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-dimethylazanium dibromide.

Molecular Properties

Compound Namebenzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-dimethylazanium dibromide
PubChem CID29470
Molecular FormulaC30H45Br2N4O2P
Molecular Weight684.50 g/mol
Exact Mass682.16
IUPAC Namebenzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-dimethylazanium dibromide
SMILESC[N+](C)(CCCNP(=O)(NCCC[N+](C)(C)Cc1ccccc1)Oc1ccccc1)Cc1ccccc1.[Br-].[Br-]
InChIInChI=1S/C30H45N4O2P.2BrH/c1-33(2,26-28-16-8-5-9-17-28)24-14-22-31-37(35,36-30-20-12-7-13-21-30)32-23-15-25-34(3,4)27-29-18-10-6-11-19-29;;/h5-13,16-21H,14-15,22-27H2,1-4H3,(H2,31,32,35);2*1H/q+2;;/p-2
InChIKeySZCDHOCLSALTNC-UHFFFAOYSA-L
XLogP-0.31
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.50
LogP ≤ 5-0.31
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(dimethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-dimethylazanium dibromide?
The IUPAC name of benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-dimethylazanium dibromide (CID 29470) is benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-dimethylazanium dibromide.
What is the SMILES notation for benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-dimethylazanium dibromide?
The canonical SMILES for benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-dimethylazanium dibromide is C[N+](C)(CCCNP(=O)(NCCC[N+](C)(C)Cc1ccccc1)Oc1ccccc1)Cc1ccccc1.[Br-].[Br-].
What is the InChIKey of benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-dimethylazanium dibromide?
The InChIKey is SZCDHOCLSALTNC-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H45N4O2P.2BrH/c1-33(2,26-28-16-8-5-9-17-28)24-14-22-31-37(35,36-30-20-12-7-13-21-30)32-23-15-25-34(3,4)27-29-18-10-6-11-19-29;;/h5-13,16-21H,14-15,22-27H2,1-4H3,(H2,31,32,35);2*1H/q+2;;/p-2.
What are the key properties of benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-dimethylazanium dibromide?
benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-dimethylazanium dibromide has a molecular weight of 684.50 g/mol, XLogP of -0.31, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-dimethylazanium dibromide is sourced from PubChem (CID 29470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).