N-[[diethylamino-[(4-nitrophenyl)methoxy]phosphoryl]methyl-[(4-nitrophenyl)methoxy]phosphoryl]-N-ethylethanamine

C23H34N4O8P2 — CID 88888642

IUPACN-[[diethylamino-[(4-nitrophenyl)methoxy]phosphoryl]methyl-[(4-nitrophenyl)methoxy]phosphoryl]-N-ethylethanamine
SMILESCCN(CC)P(=O)(CP(=O)(OCc1ccc([N+](=O)[O-])cc1)N(CC)CC)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H34N4O8P2/c1-5-24(6-2)36(32,34-17-20-9-13-22(14-10-20)26(28)29)19-37(33,25(7-3)8-4)35-18-21-11-15-23(16-12-21)27(30)31/h9-16H,5-8,17-19H2,1-4H3
InChIKeyLZJTZNIOQYRBGT-UHFFFAOYSA-N
MW556.49 g/mol
LogP6.26
Rot. Bonds16

About N-[[diethylamino-[(4-nitrophenyl)methoxy]phosphoryl]methyl-[(4-nitrophenyl)methoxy]phosphoryl]-N-ethylethanamine

N-[[diethylamino-[(4-nitrophenyl)methoxy]phosphoryl]methyl-[(4-nitrophenyl)methoxy]phosphoryl]-N-ethylethanamine (PubChem CID 88888642) has the molecular formula C23H34N4O8P2 and a molecular weight of 556.49 g/mol. Its IUPAC name is N-[[diethylamino-[(4-nitrophenyl)methoxy]phosphoryl]methyl-[(4-nitrophenyl)methoxy]phosphoryl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[diethylamino-[(4-nitrophenyl)methoxy]phosphoryl]methyl-[(4-nitrophenyl)methoxy]phosphoryl]-N-ethylethanamine
PubChem CID88888642
Molecular FormulaC23H34N4O8P2
Molecular Weight556.49 g/mol
Exact Mass556.19
IUPAC NameN-[[diethylamino-[(4-nitrophenyl)methoxy]phosphoryl]methyl-[(4-nitrophenyl)methoxy]phosphoryl]-N-ethylethanamine
SMILESCCN(CC)P(=O)(CP(=O)(OCc1ccc([N+](=O)[O-])cc1)N(CC)CC)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H34N4O8P2/c1-5-24(6-2)36(32,34-17-20-9-13-22(14-10-20)26(28)29)19-37(33,25(7-3)8-4)35-18-21-11-15-23(16-12-21)27(30)31/h9-16H,5-8,17-19H2,1-4H3
InChIKeyLZJTZNIOQYRBGT-UHFFFAOYSA-N
XLogP6.26
TPSA145.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.49
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[amino-[(4-nitrophenyl)methoxy]phosphoryl]-N-methylethanamine
CID 71137275
N-[benzyl-(4-nitrophenoxy)phosphoryl]-N-ethylethanamine
CID 100981089
methyl bis[(4-nitrophenyl)methoxy]phosphorylformate
CID 15680413
dihydroxy-[(4-nitrophenyl)methoxy]-sulfanylidene-λ5-phosphane
CID 57011547
N,N-diethylethanamine;(4-nitrophenyl)methyl 2-oxoacetate;hydrate
CID 88663538
1-(ethoxymethyl)-4-nitrobenzene;N-methylmethanamine
CID 70210038
azane;1-ethyl-4-nitrobenzene
CID 19043225
dibenzyl 2-(4-nitrophenyl)ethyl phosphate
CID 141046350
1-nitro-4-(phosphorosooxymethyl)benzene
CID 58371231
4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[(4-nitrophenyl)methoxy]phosphoryl]methyl]-[(4-nitrophenyl)methoxy]phosphoryl]-N-methylbutan-1-amine
CID 54587972
ethane;1-nitro-4-propylbenzene
CID 123575523
(4-nitrophenyl)methoxyboronic acid
CID 11116985

Frequently Asked Questions

What is the IUPAC name of N-[[diethylamino-[(4-nitrophenyl)methoxy]phosphoryl]methyl-[(4-nitrophenyl)methoxy]phosphoryl]-N-ethylethanamine?
The IUPAC name of N-[[diethylamino-[(4-nitrophenyl)methoxy]phosphoryl]methyl-[(4-nitrophenyl)methoxy]phosphoryl]-N-ethylethanamine (CID 88888642) is N-[[diethylamino-[(4-nitrophenyl)methoxy]phosphoryl]methyl-[(4-nitrophenyl)methoxy]phosphoryl]-N-ethylethanamine.
What is the SMILES notation for N-[[diethylamino-[(4-nitrophenyl)methoxy]phosphoryl]methyl-[(4-nitrophenyl)methoxy]phosphoryl]-N-ethylethanamine?
The canonical SMILES for N-[[diethylamino-[(4-nitrophenyl)methoxy]phosphoryl]methyl-[(4-nitrophenyl)methoxy]phosphoryl]-N-ethylethanamine is CCN(CC)P(=O)(CP(=O)(OCc1ccc([N+](=O)[O-])cc1)N(CC)CC)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[diethylamino-[(4-nitrophenyl)methoxy]phosphoryl]methyl-[(4-nitrophenyl)methoxy]phosphoryl]-N-ethylethanamine?
The InChIKey is LZJTZNIOQYRBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O8P2/c1-5-24(6-2)36(32,34-17-20-9-13-22(14-10-20)26(28)29)19-37(33,25(7-3)8-4)35-18-21-11-15-23(16-12-21)27(30)31/h9-16H,5-8,17-19H2,1-4H3.
What are the key properties of N-[[diethylamino-[(4-nitrophenyl)methoxy]phosphoryl]methyl-[(4-nitrophenyl)methoxy]phosphoryl]-N-ethylethanamine?
N-[[diethylamino-[(4-nitrophenyl)methoxy]phosphoryl]methyl-[(4-nitrophenyl)methoxy]phosphoryl]-N-ethylethanamine has a molecular weight of 556.49 g/mol, XLogP of 6.26, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[diethylamino-[(4-nitrophenyl)methoxy]phosphoryl]methyl-[(4-nitrophenyl)methoxy]phosphoryl]-N-ethylethanamine is sourced from PubChem (CID 88888642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).