2-[4-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2,4-dinitrophenyl]piperazin-1-ium-1-yl]ethanol

C18H30N6O6+2 — CID 7154427

IUPAC2-[4-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2,4-dinitrophenyl]piperazin-1-ium-1-yl]ethanol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(N2CC[NH+](CCO)CC2)cc1N1CC[NH+](CCO)CC1
InChIInChI=1S/C18H28N6O6/c25-11-9-19-1-5-21(6-2-19)15-13-16(18(24(29)30)14-17(15)23(27)28)22-7-3-20(4-8-22)10-12-26/h13-14,25-26H,1-12H2/p+2
InChIKeyXKFDCOXBOSLLBY-UHFFFAOYSA-P
MW426.47 g/mol
LogP-3.10
Rot. Bonds8

About 2-[4-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2,4-dinitrophenyl]piperazin-1-ium-1-yl]ethanol

2-[4-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2,4-dinitrophenyl]piperazin-1-ium-1-yl]ethanol (PubChem CID 7154427) has the molecular formula C18H30N6O6+2 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[4-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2,4-dinitrophenyl]piperazin-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2,4-dinitrophenyl]piperazin-1-ium-1-yl]ethanol
PubChem CID7154427
Molecular FormulaC18H30N6O6+2
Molecular Weight426.47 g/mol
Exact Mass426.22
IUPAC Name2-[4-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2,4-dinitrophenyl]piperazin-1-ium-1-yl]ethanol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(N2CC[NH+](CCO)CC2)cc1N1CC[NH+](CCO)CC1
InChIInChI=1S/C18H28N6O6/c25-11-9-19-1-5-21(6-2-19)15-13-16(18(24(29)30)14-17(15)23(27)28)22-7-3-20(4-8-22)10-12-26/h13-14,25-26H,1-12H2/p+2
InChIKeyXKFDCOXBOSLLBY-UHFFFAOYSA-P
XLogP-3.10
TPSA142.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 5-3.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol
CID 7122193
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]ethanol
CID 7059996
3,4-dihydro-2H-quinolin-1-yl-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]methanone
CID 7390314
2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol
CID 2842390
4-(2,4-dinitro-5-thiomorpholin-4-ylphenyl)thiomorpholine
CID 3114929
1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane
CID 11713183
2-chloro-N'-(2,4-dinitro-5-piperidin-1-ylphenyl)ethanimidamide
CID 169369027
1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
CID 7325020
2,4-dinitro-5-piperidin-1-ylaniline
CID 17352651
1-(5-chloro-2,4-dinitrophenyl)azepane
CID 2842391
1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]butan-1-one
CID 7324998
3-[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-ium-1-yl]propanenitrile
CID 7108304

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2,4-dinitrophenyl]piperazin-1-ium-1-yl]ethanol?
The IUPAC name of 2-[4-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2,4-dinitrophenyl]piperazin-1-ium-1-yl]ethanol (CID 7154427) is 2-[4-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2,4-dinitrophenyl]piperazin-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[4-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2,4-dinitrophenyl]piperazin-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[4-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2,4-dinitrophenyl]piperazin-1-ium-1-yl]ethanol is O=[N+]([O-])c1cc([N+](=O)[O-])c(N2CC[NH+](CCO)CC2)cc1N1CC[NH+](CCO)CC1.
What is the InChIKey of 2-[4-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2,4-dinitrophenyl]piperazin-1-ium-1-yl]ethanol?
The InChIKey is XKFDCOXBOSLLBY-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H28N6O6/c25-11-9-19-1-5-21(6-2-19)15-13-16(18(24(29)30)14-17(15)23(27)28)22-7-3-20(4-8-22)10-12-26/h13-14,25-26H,1-12H2/p+2.
What are the key properties of 2-[4-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2,4-dinitrophenyl]piperazin-1-ium-1-yl]ethanol?
2-[4-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2,4-dinitrophenyl]piperazin-1-ium-1-yl]ethanol has a molecular weight of 426.47 g/mol, XLogP of -3.10, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2,4-dinitrophenyl]piperazin-1-ium-1-yl]ethanol is sourced from PubChem (CID 7154427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).