benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-dimethylazanium dibromide

C31H47Br2N4O2P — CID 30527

IUPACbenzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-dimethylazanium dibromide
SMILESCc1ccc(OP(=O)(NCCC[N+](C)(C)Cc2ccccc2)NCCC[N+](C)(C)Cc2ccccc2)cc1.[Br-].[Br-]
InChIInChI=1S/C31H47N4O2P.2BrH/c1-28-18-20-31(21-19-28)37-38(36,32-22-12-24-34(2,3)26-29-14-8-6-9-15-29)33-23-13-25-35(4,5)27-30-16-10-7-11-17-30;;/h6-11,14-21H,12-13,22-27H2,1-5H3,(H2,32,33,36);2*1H/q+2;;/p-2
InChIKeySJRCRJHWTFRAMR-UHFFFAOYSA-L
MW698.53 g/mol
LogP0.00
Rot. Bonds16

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

benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-dimethylazanium dibromide (PubChem CID 30527) has the molecular formula C31H47Br2N4O2P and a molecular weight of 698.53 g/mol. Its IUPAC name is benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-dimethylazanium dibromide.

Molecular Properties

Compound Namebenzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-dimethylazanium dibromide
PubChem CID30527
Molecular FormulaC31H47Br2N4O2P
Molecular Weight698.53 g/mol
Exact Mass696.18
IUPAC Namebenzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-dimethylazanium dibromide
SMILESCc1ccc(OP(=O)(NCCC[N+](C)(C)Cc2ccccc2)NCCC[N+](C)(C)Cc2ccccc2)cc1.[Br-].[Br-]
InChIInChI=1S/C31H47N4O2P.2BrH/c1-28-18-20-31(21-19-28)37-38(36,32-22-12-24-34(2,3)26-29-14-8-6-9-15-29)33-23-13-25-35(4,5)27-30-16-10-7-11-17-30;;/h6-11,14-21H,12-13,22-27H2,1-5H3,(H2,32,33,36);2*1H/q+2;;/p-2
InChIKeySJRCRJHWTFRAMR-UHFFFAOYSA-L
XLogP0.00
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.53
LogP ≤ 50.00
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'}

Analyze benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-dimethylazanium dibromide with MolForge

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Related Compounds

Diphenyl benzylphosphoramidate
CID 417184
Bis(3-methylphenyl) benzylamidophosphate
CID 1619219
Bis(4-methylphenyl) 1-phenylethylamidophosphate
CID 3105326
N-bis(4-methylphenoxy)phosphoryl-1-phenylmethanamine
CID 2067460
Ammonium, (phosphinicobis(iminotrimethylene))bis(benzyldimethyl-, dibromide, phenyl ester
CID 29470
Ammonium, (phosphinicobis(iminotrimethylene))bis(benzyldiethyl-, dibromide, p-tolyl ester
CID 29472
Ammonium, (phosphinicobis(iminotrimethylene))bis(benzyldiethyl-, dibromide, phenyl ester
CID 29474
Ammonium, (phosphinicobis(iminoethylene))bis(trimethyl-, dibromide, p-tolyl ester
CID 30469
Ammonium, hexamethylenebis((2-aminoethyl)dimethyl-, dibromide, diester with di-o-cresylphosphoramide
CID 215205
Ammonium, hexamethylenebis((2-aminoethyl)dimethyl-, dibromide, diester with di-m-cresylphosphoramide
CID 215207
Ammonium, hexamethylenebis((2-aminoethyl)dimethyl-, dibromide, diester with di-p-cresylphosphoramide
CID 215209
N-diphenoxyphosphoryl-1-phenylethanamine
CID 4689320

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-dimethylazanium dibromide?
The IUPAC name of benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-dimethylazanium dibromide (CID 30527) is benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-dimethylazanium dibromide.
What is the SMILES notation for benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-dimethylazanium dibromide?
The canonical SMILES for benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-dimethylazanium dibromide is Cc1ccc(OP(=O)(NCCC[N+](C)(C)Cc2ccccc2)NCCC[N+](C)(C)Cc2ccccc2)cc1.[Br-].[Br-].
What is the InChIKey of benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-dimethylazanium dibromide?
The InChIKey is SJRCRJHWTFRAMR-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H47N4O2P.2BrH/c1-28-18-20-31(21-19-28)37-38(36,32-22-12-24-34(2,3)26-29-14-8-6-9-15-29)33-23-13-25-35(4,5)27-30-16-10-7-11-17-30;;/h6-11,14-21H,12-13,22-27H2,1-5H3,(H2,32,33,36);2*1H/q+2;;/p-2.
What are the key properties of benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-dimethylazanium dibromide?
benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-dimethylazanium dibromide has a molecular weight of 698.53 g/mol, XLogP of 0.00, 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]-(4-methylphenoxy)phosphoryl]amino]propyl]-dimethylazanium dibromide is sourced from PubChem (CID 30527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).