[3-[3-[4-[(E)-[bis[bis(2-chloroethyl)amino]phosphorylhydrazinylidene]methyl]-2-nitrophenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid

C22H39Cl4N6O11P3 — CID 66550949

IUPAC[3-[3-[4-[(E)-[bis[bis(2-chloroethyl)amino]phosphorylhydrazinylidene]methyl]-2-nitrophenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESCN(CCCOc1ccc(/C=N/NP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)cc1[N+](=O)[O-])CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C22H39Cl4N6O11P3/c1-29(11-5-22(33,44(36,37)38)45(39,40)41)10-2-16-43-21-4-3-19(17-20(21)32(34)35)18-27-28-46(42,30(12-6-23)13-7-24)31(14-8-25)15-9-26/h3-4,17-18,33H,2,5-16H2,1H3,(H,28,42)(H2,36,37,38)(H2,39,40,41)/b27-18+
InChIKeyICZSBGFGIIZPFC-OVVQPSECSA-N
MW798.32 g/mol
LogP3.28
Rot. Bonds24

About [3-[3-[4-[(E)-[bis[bis(2-chloroethyl)amino]phosphorylhydrazinylidene]methyl]-2-nitrophenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid

[3-[3-[4-[(E)-[bis[bis(2-chloroethyl)amino]phosphorylhydrazinylidene]methyl]-2-nitrophenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid (PubChem CID 66550949) has the molecular formula C22H39Cl4N6O11P3 and a molecular weight of 798.32 g/mol. Its IUPAC name is [3-[3-[4-[(E)-[bis[bis(2-chloroethyl)amino]phosphorylhydrazinylidene]methyl]-2-nitrophenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-[3-[4-[(E)-[bis[bis(2-chloroethyl)amino]phosphorylhydrazinylidene]methyl]-2-nitrophenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
PubChem CID66550949
Molecular FormulaC22H39Cl4N6O11P3
Molecular Weight798.32 g/mol
Exact Mass796.06
IUPAC Name[3-[3-[4-[(E)-[bis[bis(2-chloroethyl)amino]phosphorylhydrazinylidene]methyl]-2-nitrophenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESCN(CCCOc1ccc(/C=N/NP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)cc1[N+](=O)[O-])CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C22H39Cl4N6O11P3/c1-29(11-5-22(33,44(36,37)38)45(39,40)41)10-2-16-43-21-4-3-19(17-20(21)32(34)35)18-27-28-46(42,30(12-6-23)13-7-24)31(14-8-25)15-9-26/h3-4,17-18,33H,2,5-16H2,1H3,(H,28,42)(H2,36,37,38)(H2,39,40,41)/b27-18+
InChIKeyICZSBGFGIIZPFC-OVVQPSECSA-N
XLogP3.28
TPSA238.84 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.32
LogP ≤ 53.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[3-(5-formyl-2-nitrophenoxy)propyl-methylamino]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]propyl]-hydroxy-oxophosphanium
CID 90087145
hydroxy-[1-hydroxy-3-[methyl-[3-[2-nitro-5-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]-oxophosphanium
CID 90087126
1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
CID 110508724
2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine
CID 110539913
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-phenoxyacetamide
CID 19165668
3-chloro-4-methyl-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506546
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-methylbenzamide
CID 19165666
2-chloro-N-[(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 958341
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-methylpropanamide
CID 94833655
1-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
CID 110534785
2-(3-chlorophenoxy)-N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 19165680
[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]urea
CID 71670048

Frequently Asked Questions

What is the IUPAC name of [3-[3-[4-[(E)-[bis[bis(2-chloroethyl)amino]phosphorylhydrazinylidene]methyl]-2-nitrophenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [3-[3-[4-[(E)-[bis[bis(2-chloroethyl)amino]phosphorylhydrazinylidene]methyl]-2-nitrophenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid (CID 66550949) is [3-[3-[4-[(E)-[bis[bis(2-chloroethyl)amino]phosphorylhydrazinylidene]methyl]-2-nitrophenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [3-[3-[4-[(E)-[bis[bis(2-chloroethyl)amino]phosphorylhydrazinylidene]methyl]-2-nitrophenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [3-[3-[4-[(E)-[bis[bis(2-chloroethyl)amino]phosphorylhydrazinylidene]methyl]-2-nitrophenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid is CN(CCCOc1ccc(/C=N/NP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)cc1[N+](=O)[O-])CCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [3-[3-[4-[(E)-[bis[bis(2-chloroethyl)amino]phosphorylhydrazinylidene]methyl]-2-nitrophenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The InChIKey is ICZSBGFGIIZPFC-OVVQPSECSA-N. The full InChI is InChI=1S/C22H39Cl4N6O11P3/c1-29(11-5-22(33,44(36,37)38)45(39,40)41)10-2-16-43-21-4-3-19(17-20(21)32(34)35)18-27-28-46(42,30(12-6-23)13-7-24)31(14-8-25)15-9-26/h3-4,17-18,33H,2,5-16H2,1H3,(H,28,42)(H2,36,37,38)(H2,39,40,41)/b27-18+.
What are the key properties of [3-[3-[4-[(E)-[bis[bis(2-chloroethyl)amino]phosphorylhydrazinylidene]methyl]-2-nitrophenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
[3-[3-[4-[(E)-[bis[bis(2-chloroethyl)amino]phosphorylhydrazinylidene]methyl]-2-nitrophenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid has a molecular weight of 798.32 g/mol, XLogP of 3.28, 24 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[4-[(E)-[bis[bis(2-chloroethyl)amino]phosphorylhydrazinylidene]methyl]-2-nitrophenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 66550949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).