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

C34H52N5O4P+2 — CID 29477

IUPACbenzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-nitrophenoxy)phosphoryl]amino]propyl]-diethylazanium
SMILESCC[N+](CC)(CCCNP(=O)(NCCC[N+](CC)(CC)Cc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIInChI=1S/C34H52N5O4P/c1-5-38(6-2,29-31-17-11-9-12-18-31)27-15-25-35-44(42,43-34-23-21-33(22-24-34)37(40)41)36-26-16-28-39(7-3,8-4)30-32-19-13-10-14-20-32/h9-14,17-24H,5-8,15-16,25-30H2,1-4H3,(H2,35,36,42)/q+2
InChIKeyARSPJQHHIRDRQQ-UHFFFAOYSA-N
MW625.80 g/mol
LogP7.15
Rot. Bonds21

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

benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-nitrophenoxy)phosphoryl]amino]propyl]-diethylazanium (PubChem CID 29477) has the molecular formula C34H52N5O4P+2 and a molecular weight of 625.80 g/mol. Its IUPAC name is benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-nitrophenoxy)phosphoryl]amino]propyl]-diethylazanium.

Molecular Properties

Compound Namebenzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-nitrophenoxy)phosphoryl]amino]propyl]-diethylazanium
PubChem CID29477
Molecular FormulaC34H52N5O4P+2
Molecular Weight625.80 g/mol
Exact Mass625.37
IUPAC Namebenzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-nitrophenoxy)phosphoryl]amino]propyl]-diethylazanium
SMILESCC[N+](CC)(CCCNP(=O)(NCCC[N+](CC)(CC)Cc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIInChI=1S/C34H52N5O4P/c1-5-38(6-2,29-31-17-11-9-12-18-31)27-15-25-35-44(42,43-34-23-21-33(22-24-34)37(40)41)36-26-16-28-39(7-3,8-4)30-32-19-13-10-14-20-32/h9-14,17-24H,5-8,15-16,25-30H2,1-4H3,(H2,35,36,42)/q+2
InChIKeyARSPJQHHIRDRQQ-UHFFFAOYSA-N
XLogP7.15
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.80
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl(triethyl)azanium;4-nitrophenolate
CID 14915706
triethyl-[(4-nitrophenyl)methyl]azanium
CID 13139181
N-[benzyl-(4-nitrophenoxy)phosphoryl]-N-ethylethanamine
CID 100981089
azanium (4-nitrophenyl) phenyl phosphate
CID 132649079
(benzylsulfonylamino)methyl-(4-nitrophenoxy)phosphinic acid
CID 12968672
azane;(4-nitrophenyl) phenyl hydrogen phosphate
CID 154734089
N'-[2-(4-nitrophenoxy)acetyl]-2-phenylacetohydrazide
CID 922307
S-[2-[(benzylamino)-(4-nitrophenoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 126525314
(4-nitrophenyl) phenyl propan-2-yl phosphate
CID 11393558
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
(4-nitrophenyl) phosphate
CID 4686862
1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene
CID 89083365

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-nitrophenoxy)phosphoryl]amino]propyl]-diethylazanium?
The IUPAC name of benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-nitrophenoxy)phosphoryl]amino]propyl]-diethylazanium (CID 29477) is benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-nitrophenoxy)phosphoryl]amino]propyl]-diethylazanium.
What is the SMILES notation for benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-nitrophenoxy)phosphoryl]amino]propyl]-diethylazanium?
The canonical SMILES for benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-nitrophenoxy)phosphoryl]amino]propyl]-diethylazanium is CC[N+](CC)(CCCNP(=O)(NCCC[N+](CC)(CC)Cc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)Cc1ccccc1.
What is the InChIKey of benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-nitrophenoxy)phosphoryl]amino]propyl]-diethylazanium?
The InChIKey is ARSPJQHHIRDRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N5O4P/c1-5-38(6-2,29-31-17-11-9-12-18-31)27-15-25-35-44(42,43-34-23-21-33(22-24-34)37(40)41)36-26-16-28-39(7-3,8-4)30-32-19-13-10-14-20-32/h9-14,17-24H,5-8,15-16,25-30H2,1-4H3,(H2,35,36,42)/q+2.
What are the key properties of benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-nitrophenoxy)phosphoryl]amino]propyl]-diethylazanium?
benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-nitrophenoxy)phosphoryl]amino]propyl]-diethylazanium has a molecular weight of 625.80 g/mol, XLogP of 7.15, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-nitrophenoxy)phosphoryl]amino]propyl]-diethylazanium is sourced from PubChem (CID 29477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).