[3-[3-(5-formyl-2-nitrophenoxy)propyl-methylamino]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]propyl]-hydroxy-oxophosphanium

C15H23N2O9P2+ — CID 90087145

IUPAC[3-[3-(5-formyl-2-nitrophenoxy)propyl-methylamino]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]propyl]-hydroxy-oxophosphanium
SMILESCN(CCCOc1cc(C=O)ccc1[N+](=O)[O-])CCC(O)([P+](=O)O)P(C)(=O)O
InChIInChI=1S/C15H22N2O9P2/c1-16(8-6-15(19,27(22)23)28(2,24)25)7-3-9-26-14-10-12(11-18)4-5-13(14)17(20)21/h4-5,10-11,19H,3,6-9H2,1-2H3,(H-,22,23,24,25)/p+1
InChIKeyVTYSVYDOHQVJMW-UHFFFAOYSA-O
MW437.30 g/mol
LogP1.78
Rot. Bonds12

About [3-[3-(5-formyl-2-nitrophenoxy)propyl-methylamino]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]propyl]-hydroxy-oxophosphanium

[3-[3-(5-formyl-2-nitrophenoxy)propyl-methylamino]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]propyl]-hydroxy-oxophosphanium (PubChem CID 90087145) has the molecular formula C15H23N2O9P2+ and a molecular weight of 437.30 g/mol. Its IUPAC name is [3-[3-(5-formyl-2-nitrophenoxy)propyl-methylamino]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]propyl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[3-[3-(5-formyl-2-nitrophenoxy)propyl-methylamino]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]propyl]-hydroxy-oxophosphanium
PubChem CID90087145
Molecular FormulaC15H23N2O9P2+
Molecular Weight437.30 g/mol
Exact Mass437.09
IUPAC Name[3-[3-(5-formyl-2-nitrophenoxy)propyl-methylamino]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]propyl]-hydroxy-oxophosphanium
SMILESCN(CCCOc1cc(C=O)ccc1[N+](=O)[O-])CCC(O)([P+](=O)O)P(C)(=O)O
InChIInChI=1S/C15H22N2O9P2/c1-16(8-6-15(19,27(22)23)28(2,24)25)7-3-9-26-14-10-12(11-18)4-5-13(14)17(20)21/h4-5,10-11,19H,3,6-9H2,1-2H3,(H-,22,23,24,25)/p+1
InChIKeyVTYSVYDOHQVJMW-UHFFFAOYSA-O
XLogP1.78
TPSA167.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
3-(3-hydroxypropoxy)-4-nitrobenzaldehyde
CID 62115712
N-ethyl-3-(5-formyl-2-nitrophenoxy)propanamide
CID 62326492
6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710647
3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde
CID 62116416
3-hexoxy-4-nitrobenzaldehyde
CID 62115715
3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde
CID 102336547
3-[2-(2-hydroxyethoxy)ethoxy]-4-nitrobenzaldehyde
CID 62114322
[3-[3-[4-[(E)-[bis[bis(2-chloroethyl)amino]phosphorylhydrazinylidene]methyl]-2-nitrophenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
CID 66550949
3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde
CID 115969403
3-[3-[3-(methylamino)-3-oxopropoxy]-4-nitrophenyl]prop-2-enoic acid
CID 76939815
3-[(4-fluorophenyl)methoxy]-4-nitrobenzaldehyde
CID 62116586

Frequently Asked Questions

What is the IUPAC name of [3-[3-(5-formyl-2-nitrophenoxy)propyl-methylamino]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]propyl]-hydroxy-oxophosphanium?
The IUPAC name of [3-[3-(5-formyl-2-nitrophenoxy)propyl-methylamino]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]propyl]-hydroxy-oxophosphanium (CID 90087145) is [3-[3-(5-formyl-2-nitrophenoxy)propyl-methylamino]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]propyl]-hydroxy-oxophosphanium.
What is the SMILES notation for [3-[3-(5-formyl-2-nitrophenoxy)propyl-methylamino]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]propyl]-hydroxy-oxophosphanium?
The canonical SMILES for [3-[3-(5-formyl-2-nitrophenoxy)propyl-methylamino]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]propyl]-hydroxy-oxophosphanium is CN(CCCOc1cc(C=O)ccc1[N+](=O)[O-])CCC(O)([P+](=O)O)P(C)(=O)O.
What is the InChIKey of [3-[3-(5-formyl-2-nitrophenoxy)propyl-methylamino]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]propyl]-hydroxy-oxophosphanium?
The InChIKey is VTYSVYDOHQVJMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22N2O9P2/c1-16(8-6-15(19,27(22)23)28(2,24)25)7-3-9-26-14-10-12(11-18)4-5-13(14)17(20)21/h4-5,10-11,19H,3,6-9H2,1-2H3,(H-,22,23,24,25)/p+1.
What are the key properties of [3-[3-(5-formyl-2-nitrophenoxy)propyl-methylamino]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]propyl]-hydroxy-oxophosphanium?
[3-[3-(5-formyl-2-nitrophenoxy)propyl-methylamino]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]propyl]-hydroxy-oxophosphanium has a molecular weight of 437.30 g/mol, XLogP of 1.78, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(5-formyl-2-nitrophenoxy)propyl-methylamino]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]propyl]-hydroxy-oxophosphanium is sourced from PubChem (CID 90087145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).