N-[4-[3-[2,3-dihydroxy-3-[4-[2-hydroxyethyl(nitro)amino]phenyl]propoxy]-1,2-dihydroxypropyl]phenyl]-N-(2-hydroxyethyl)nitramide

C22H30N4O11 — CID 88521134

IUPACN-[4-[3-[2,3-dihydroxy-3-[4-[2-hydroxyethyl(nitro)amino]phenyl]propoxy]-1,2-dihydroxypropyl]phenyl]-N-(2-hydroxyethyl)nitramide
SMILESO=[N+]([O-])N(CCO)c1ccc(C(O)C(O)COCC(O)C(O)c2ccc(N(CCO)[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H30N4O11/c27-11-9-23(25(33)34)17-5-1-15(2-6-17)21(31)19(29)13-37-14-20(30)22(32)16-3-7-18(8-4-16)24(10-12-28)26(35)36/h1-8,19-22,27-32H,9-14H2
InChIKeyCWXWFFFGDJMGNJ-UHFFFAOYSA-N
MW526.50 g/mol
LogP-0.83
Rot. Bonds16

About N-[4-[3-[2,3-dihydroxy-3-[4-[2-hydroxyethyl(nitro)amino]phenyl]propoxy]-1,2-dihydroxypropyl]phenyl]-N-(2-hydroxyethyl)nitramide

N-[4-[3-[2,3-dihydroxy-3-[4-[2-hydroxyethyl(nitro)amino]phenyl]propoxy]-1,2-dihydroxypropyl]phenyl]-N-(2-hydroxyethyl)nitramide (PubChem CID 88521134) has the molecular formula C22H30N4O11 and a molecular weight of 526.50 g/mol. Its IUPAC name is N-[4-[3-[2,3-dihydroxy-3-[4-[2-hydroxyethyl(nitro)amino]phenyl]propoxy]-1,2-dihydroxypropyl]phenyl]-N-(2-hydroxyethyl)nitramide.

Molecular Properties

Compound NameN-[4-[3-[2,3-dihydroxy-3-[4-[2-hydroxyethyl(nitro)amino]phenyl]propoxy]-1,2-dihydroxypropyl]phenyl]-N-(2-hydroxyethyl)nitramide
PubChem CID88521134
Molecular FormulaC22H30N4O11
Molecular Weight526.50 g/mol
Exact Mass526.19
IUPAC NameN-[4-[3-[2,3-dihydroxy-3-[4-[2-hydroxyethyl(nitro)amino]phenyl]propoxy]-1,2-dihydroxypropyl]phenyl]-N-(2-hydroxyethyl)nitramide
SMILESO=[N+]([O-])N(CCO)c1ccc(C(O)C(O)COCC(O)C(O)c2ccc(N(CCO)[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H30N4O11/c27-11-9-23(25(33)34)17-5-1-15(2-6-17)21(31)19(29)13-37-14-20(30)22(32)16-3-7-18(8-4-16)24(10-12-28)26(35)36/h1-8,19-22,27-32H,9-14H2
InChIKeyCWXWFFFGDJMGNJ-UHFFFAOYSA-N
XLogP-0.83
TPSA223.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 5-0.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

3-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-1-(4-hydroxyphenyl)propane-1,2-diol
CID 162349316
N-(2-hydroxyethyl)-N-(3-methylphenyl)nitramide
CID 70276550
N-[3-(2-hydroxyethoxy)phenyl]-N-(2-hydroxyethyl)nitramide
CID 70529196
3-ethoxy-1-(4-phenylphenyl)propane-1,2-diol
CID 175226150
2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol
CID 175350526
methyl 2,3-dihydroxy-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]propanoate
CID 171865295
(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 2063355
1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol
CID 171872801
1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874192
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
N-phenyl-N-(3-phenylpropyl)nitramide
CID 154319591
2-[methyl-[2-(4-nitrophenyl)propyl]amino]ethanol
CID 156733865

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2,3-dihydroxy-3-[4-[2-hydroxyethyl(nitro)amino]phenyl]propoxy]-1,2-dihydroxypropyl]phenyl]-N-(2-hydroxyethyl)nitramide?
The IUPAC name of N-[4-[3-[2,3-dihydroxy-3-[4-[2-hydroxyethyl(nitro)amino]phenyl]propoxy]-1,2-dihydroxypropyl]phenyl]-N-(2-hydroxyethyl)nitramide (CID 88521134) is N-[4-[3-[2,3-dihydroxy-3-[4-[2-hydroxyethyl(nitro)amino]phenyl]propoxy]-1,2-dihydroxypropyl]phenyl]-N-(2-hydroxyethyl)nitramide.
What is the SMILES notation for N-[4-[3-[2,3-dihydroxy-3-[4-[2-hydroxyethyl(nitro)amino]phenyl]propoxy]-1,2-dihydroxypropyl]phenyl]-N-(2-hydroxyethyl)nitramide?
The canonical SMILES for N-[4-[3-[2,3-dihydroxy-3-[4-[2-hydroxyethyl(nitro)amino]phenyl]propoxy]-1,2-dihydroxypropyl]phenyl]-N-(2-hydroxyethyl)nitramide is O=[N+]([O-])N(CCO)c1ccc(C(O)C(O)COCC(O)C(O)c2ccc(N(CCO)[N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-[3-[2,3-dihydroxy-3-[4-[2-hydroxyethyl(nitro)amino]phenyl]propoxy]-1,2-dihydroxypropyl]phenyl]-N-(2-hydroxyethyl)nitramide?
The InChIKey is CWXWFFFGDJMGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O11/c27-11-9-23(25(33)34)17-5-1-15(2-6-17)21(31)19(29)13-37-14-20(30)22(32)16-3-7-18(8-4-16)24(10-12-28)26(35)36/h1-8,19-22,27-32H,9-14H2.
What are the key properties of N-[4-[3-[2,3-dihydroxy-3-[4-[2-hydroxyethyl(nitro)amino]phenyl]propoxy]-1,2-dihydroxypropyl]phenyl]-N-(2-hydroxyethyl)nitramide?
N-[4-[3-[2,3-dihydroxy-3-[4-[2-hydroxyethyl(nitro)amino]phenyl]propoxy]-1,2-dihydroxypropyl]phenyl]-N-(2-hydroxyethyl)nitramide has a molecular weight of 526.50 g/mol, XLogP of -0.83, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[2,3-dihydroxy-3-[4-[2-hydroxyethyl(nitro)amino]phenyl]propoxy]-1,2-dihydroxypropyl]phenyl]-N-(2-hydroxyethyl)nitramide is sourced from PubChem (CID 88521134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).