bis[2-hydroxy-3-(4-nitrophenoxy)propyl]-[2-(4-nitrophenoxy)ethyl]azanium;chloride;hydrate

C26H31ClN4O12 — CID 110169409

IUPACbis[2-hydroxy-3-(4-nitrophenoxy)propyl]-[2-(4-nitrophenoxy)ethyl]azanium;chloride;hydrate
SMILESO.O=[N+]([O-])c1ccc(OCC[NH+](CC(O)COc2ccc([N+](=O)[O-])cc2)CC(O)COc2ccc([N+](=O)[O-])cc2)cc1.[Cl-]
InChIInChI=1S/C26H28N4O11.ClH.H2O/c31-22(17-40-25-9-3-20(4-10-25)29(35)36)15-27(13-14-39-24-7-1-19(2-8-24)28(33)34)16-23(32)18-41-26-11-5-21(6-12-26)30(37)38;;/h1-12,22-23,31-32H,13-18H2;1H;1H2
InChIKeyXYQUKSOHEOONJI-UHFFFAOYSA-N
MW627.00 g/mol
LogP-2.27
Rot. Bonds17

About bis[2-hydroxy-3-(4-nitrophenoxy)propyl]-[2-(4-nitrophenoxy)ethyl]azanium;chloride;hydrate

bis[2-hydroxy-3-(4-nitrophenoxy)propyl]-[2-(4-nitrophenoxy)ethyl]azanium;chloride;hydrate (PubChem CID 110169409) has the molecular formula C26H31ClN4O12 and a molecular weight of 627.00 g/mol. Its IUPAC name is bis[2-hydroxy-3-(4-nitrophenoxy)propyl]-[2-(4-nitrophenoxy)ethyl]azanium;chloride;hydrate.

Molecular Properties

Compound Namebis[2-hydroxy-3-(4-nitrophenoxy)propyl]-[2-(4-nitrophenoxy)ethyl]azanium;chloride;hydrate
PubChem CID110169409
Molecular FormulaC26H31ClN4O12
Molecular Weight627.00 g/mol
Exact Mass626.16
IUPAC Namebis[2-hydroxy-3-(4-nitrophenoxy)propyl]-[2-(4-nitrophenoxy)ethyl]azanium;chloride;hydrate
SMILESO.O=[N+]([O-])c1ccc(OCC[NH+](CC(O)COc2ccc([N+](=O)[O-])cc2)CC(O)COc2ccc([N+](=O)[O-])cc2)cc1.[Cl-]
InChIInChI=1S/C26H28N4O11.ClH.H2O/c31-22(17-40-25-9-3-20(4-10-25)29(35)36)15-27(13-14-39-24-7-1-19(2-8-24)28(33)34)16-23(32)18-41-26-11-5-21(6-12-26)30(37)38;;/h1-12,22-23,31-32H,13-18H2;1H;1H2
InChIKeyXYQUKSOHEOONJI-UHFFFAOYSA-N
XLogP-2.27
TPSA233.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.00
LogP ≤ 5-2.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol
CID 139311755
(2R)-2-hydroxy-3-(4-nitrophenoxy)propanoic acid
CID 166746299
1-anilino-3-(4-nitrophenoxy)propan-2-ol
CID 2883975
(2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol
CID 42558482
(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027
3-hydroxy-5-(4-nitrophenoxy)pentanoic acid
CID 18767504
1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 44784256
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
3-(4-nitrophenoxy)propanoate
CID 6993075
1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
CID 42614705

Frequently Asked Questions

What is the IUPAC name of bis[2-hydroxy-3-(4-nitrophenoxy)propyl]-[2-(4-nitrophenoxy)ethyl]azanium;chloride;hydrate?
The IUPAC name of bis[2-hydroxy-3-(4-nitrophenoxy)propyl]-[2-(4-nitrophenoxy)ethyl]azanium;chloride;hydrate (CID 110169409) is bis[2-hydroxy-3-(4-nitrophenoxy)propyl]-[2-(4-nitrophenoxy)ethyl]azanium;chloride;hydrate.
What is the SMILES notation for bis[2-hydroxy-3-(4-nitrophenoxy)propyl]-[2-(4-nitrophenoxy)ethyl]azanium;chloride;hydrate?
The canonical SMILES for bis[2-hydroxy-3-(4-nitrophenoxy)propyl]-[2-(4-nitrophenoxy)ethyl]azanium;chloride;hydrate is O.O=[N+]([O-])c1ccc(OCC[NH+](CC(O)COc2ccc([N+](=O)[O-])cc2)CC(O)COc2ccc([N+](=O)[O-])cc2)cc1.[Cl-].
What is the InChIKey of bis[2-hydroxy-3-(4-nitrophenoxy)propyl]-[2-(4-nitrophenoxy)ethyl]azanium;chloride;hydrate?
The InChIKey is XYQUKSOHEOONJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O11.ClH.H2O/c31-22(17-40-25-9-3-20(4-10-25)29(35)36)15-27(13-14-39-24-7-1-19(2-8-24)28(33)34)16-23(32)18-41-26-11-5-21(6-12-26)30(37)38;;/h1-12,22-23,31-32H,13-18H2;1H;1H2.
What are the key properties of bis[2-hydroxy-3-(4-nitrophenoxy)propyl]-[2-(4-nitrophenoxy)ethyl]azanium;chloride;hydrate?
bis[2-hydroxy-3-(4-nitrophenoxy)propyl]-[2-(4-nitrophenoxy)ethyl]azanium;chloride;hydrate has a molecular weight of 627.00 g/mol, XLogP of -2.27, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-hydroxy-3-(4-nitrophenoxy)propyl]-[2-(4-nitrophenoxy)ethyl]azanium;chloride;hydrate is sourced from PubChem (CID 110169409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).