hydroxy-[1-hydroxy-3-[methyl-[3-[2-nitro-5-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]-oxophosphanium

C33H35N4O11P2+ — CID 90087126

IUPAChydroxy-[1-hydroxy-3-[methyl-[3-[2-nitro-5-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]-oxophosphanium
SMILESCN(CCCOc1cc(/C=N/NC(=O)COCc2ccc3ccc4cccc5ccc2c3c45)ccc1[N+](=O)[O-])CCC(O)([P+](=O)O)P(=O)(O)O
InChIInChI=1S/C33H34N4O11P2/c1-36(16-14-33(39,49(42)43)50(44,45)46)15-3-17-48-29-18-22(6-13-28(29)37(40)41)19-34-35-30(38)21-47-20-26-10-9-25-8-7-23-4-2-5-24-11-12-27(26)32(25)31(23)24/h2,4-13,18-19,39H,3,14-17,20-21H2,1H3,(H3-,35,38,42,43,44,45,46)/p+1/b34-19+
InChIKeyQSENIWJSPZICJL-ALQBTCKLSA-O
MW725.61 g/mol
LogP4.81
Rot. Bonds17

About hydroxy-[1-hydroxy-3-[methyl-[3-[2-nitro-5-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]-oxophosphanium

hydroxy-[1-hydroxy-3-[methyl-[3-[2-nitro-5-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]-oxophosphanium (PubChem CID 90087126) has the molecular formula C33H35N4O11P2+ and a molecular weight of 725.61 g/mol. Its IUPAC name is hydroxy-[1-hydroxy-3-[methyl-[3-[2-nitro-5-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]-oxophosphanium.

Molecular Properties

Compound Namehydroxy-[1-hydroxy-3-[methyl-[3-[2-nitro-5-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]-oxophosphanium
PubChem CID90087126
Molecular FormulaC33H35N4O11P2+
Molecular Weight725.61 g/mol
Exact Mass725.18
IUPAC Namehydroxy-[1-hydroxy-3-[methyl-[3-[2-nitro-5-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]-oxophosphanium
SMILESCN(CCCOc1cc(/C=N/NC(=O)COCc2ccc3ccc4cccc5ccc2c3c45)ccc1[N+](=O)[O-])CCC(O)([P+](=O)O)P(=O)(O)O
InChIInChI=1S/C33H34N4O11P2/c1-36(16-14-33(39,49(42)43)50(44,45)46)15-3-17-48-29-18-22(6-13-28(29)37(40)41)19-34-35-30(38)21-47-20-26-10-9-25-8-7-23-4-2-5-24-11-12-27(26)32(25)31(23)24/h2,4-13,18-19,39H,3,14-17,20-21H2,1H3,(H3-,35,38,42,43,44,45,46)/p+1/b34-19+
InChIKeyQSENIWJSPZICJL-ALQBTCKLSA-O
XLogP4.81
TPSA221.36 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.61
LogP ≤ 54.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1-hydroxy-3-[methyl-[3-[3-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]phosphonic acid
CID 90089164
[3-[3-(5-formyl-2-nitrophenoxy)propyl-methylamino]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]propyl]-hydroxy-oxophosphanium
CID 90087145
[3-[3-[4-[(E)-[bis[bis(2-chloroethyl)amino]phosphorylhydrazinylidene]methyl]-2-nitrophenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
CID 66550949
[3-[3-[3-[(Z)-[[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethoxy]acetyl]hydrazinylidene]methyl]phenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
CID 90089191
N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 5446414
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 5339776
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 41270230
2-(2-nitrophenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 5457712
N-[(4-chloro-3-methoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 1138089
2-(1-bromonaphthalen-2-yl)oxy-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 4633369
N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7038077
2-[3-(dimethylamino)phenoxy]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide
CID 137080274

Frequently Asked Questions

What is the IUPAC name of hydroxy-[1-hydroxy-3-[methyl-[3-[2-nitro-5-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]-oxophosphanium?
The IUPAC name of 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) is hydroxy-[1-hydroxy-3-[methyl-[3-[2-nitro-5-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]-oxophosphanium.
What is the SMILES notation for hydroxy-[1-hydroxy-3-[methyl-[3-[2-nitro-5-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]-oxophosphanium?
The canonical SMILES for hydroxy-[1-hydroxy-3-[methyl-[3-[2-nitro-5-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]-oxophosphanium is CN(CCCOc1cc(/C=N/NC(=O)COCc2ccc3ccc4cccc5ccc2c3c45)ccc1[N+](=O)[O-])CCC(O)([P+](=O)O)P(=O)(O)O.
What is the InChIKey of hydroxy-[1-hydroxy-3-[methyl-[3-[2-nitro-5-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]-oxophosphanium?
The InChIKey is QSENIWJSPZICJL-ALQBTCKLSA-O. The full InChI is InChI=1S/C33H34N4O11P2/c1-36(16-14-33(39,49(42)43)50(44,45)46)15-3-17-48-29-18-22(6-13-28(29)37(40)41)19-34-35-30(38)21-47-20-26-10-9-25-8-7-23-4-2-5-24-11-12-27(26)32(25)31(23)24/h2,4-13,18-19,39H,3,14-17,20-21H2,1H3,(H3-,35,38,42,43,44,45,46)/p+1/b34-19+.
What are the key properties of hydroxy-[1-hydroxy-3-[methyl-[3-[2-nitro-5-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]-oxophosphanium?
hydroxy-[1-hydroxy-3-[methyl-[3-[2-nitro-5-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]-oxophosphanium has a molecular weight of 725.61 g/mol, XLogP of 4.81, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[1-hydroxy-3-[methyl-[3-[2-nitro-5-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]-oxophosphanium is sourced from PubChem (CID 90087126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).