1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine-1,4-diium

C16H27N3O4+2 — CID 2582699

IUPAC1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine-1,4-diium
SMILESCc1ccc(OCCOCC[NH+]2CC[NH+](C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O4/c1-14-3-4-16(15(13-14)19(20)21)23-12-11-22-10-9-18-7-5-17(2)6-8-18/h3-4,13H,5-12H2,1-2H3/p+2
InChIKeyMRAAMPCOEUCAAU-UHFFFAOYSA-P
MW325.41 g/mol
LogP-1.29
Rot. Bonds8

About 1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine-1,4-diium

1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine-1,4-diium (PubChem CID 2582699) has the molecular formula C16H27N3O4+2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine-1,4-diium
PubChem CID2582699
Molecular FormulaC16H27N3O4+2
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Name1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine-1,4-diium
SMILESCc1ccc(OCCOCC[NH+]2CC[NH+](C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O4/c1-14-3-4-16(15(13-14)19(20)21)23-12-11-22-10-9-18-7-5-17(2)6-8-18/h3-4,13H,5-12H2,1-2H3/p+2
InChIKeyMRAAMPCOEUCAAU-UHFFFAOYSA-P
XLogP-1.29
TPSA70.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene
CID 2284208
2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetic acid
CID 161317064
1-[2-(5-methyl-2-nitrophenoxy)ethyl]azepan-1-ium
CID 7442936
N-ethyl-2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetamide
CID 161317067
1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene
CID 57398735
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]benzonitrile
CID 7380430
1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2269433
1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
CID 2285595
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine-1,4-diium?
The IUPAC name of 1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine-1,4-diium (CID 2582699) is 1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine-1,4-diium.
What is the SMILES notation for 1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine-1,4-diium?
The canonical SMILES for 1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine-1,4-diium is Cc1ccc(OCCOCC[NH+]2CC[NH+](C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine-1,4-diium?
The InChIKey is MRAAMPCOEUCAAU-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H25N3O4/c1-14-3-4-16(15(13-14)19(20)21)23-12-11-22-10-9-18-7-5-17(2)6-8-18/h3-4,13H,5-12H2,1-2H3/p+2.
What are the key properties of 1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine-1,4-diium?
1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine-1,4-diium has a molecular weight of 325.41 g/mol, XLogP of -1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine-1,4-diium is sourced from PubChem (CID 2582699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).