3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]-4-nitroaniline;methyl sulfate

C15H26N4O7S — CID 118107831

IUPAC3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]-4-nitroaniline;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+]1(C)CCN(CCOc2cc(N)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H23N4O3.CH4O4S/c1-18(2)8-5-16(6-9-18)7-10-21-14-11-12(15)3-4-13(14)17(19)20;1-5-6(2,3)4/h3-4,11H,5-10,15H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyIJFBWZJEUBLGHL-UHFFFAOYSA-M
MW406.46 g/mol
LogP0.04
Rot. Bonds6

About 3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]-4-nitroaniline;methyl sulfate

3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]-4-nitroaniline;methyl sulfate (PubChem CID 118107831) has the molecular formula C15H26N4O7S and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]-4-nitroaniline;methyl sulfate.

Molecular Properties

Compound Name3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]-4-nitroaniline;methyl sulfate
PubChem CID118107831
Molecular FormulaC15H26N4O7S
Molecular Weight406.46 g/mol
Exact Mass406.15
IUPAC Name3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]-4-nitroaniline;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+]1(C)CCN(CCOc2cc(N)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H23N4O3.CH4O4S/c1-18(2)8-5-16(6-9-18)7-10-21-14-11-12(15)3-4-13(14)17(19)20;1-5-6(2,3)4/h3-4,11H,5-10,15H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyIJFBWZJEUBLGHL-UHFFFAOYSA-M
XLogP0.04
TPSA148.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]benzene-1,4-diamine;chloride;dihydrochloride
CID 140675039
4-methyl-1-[2-(5-methyl-2-nitrophenoxy)ethyl]piperidine;hydrochloride
CID 2995300
1-[2-(5-chloro-2-nitrophenoxy)ethyl]-4-methylpiperazine
CID 82891988
dimethyl sulfate;4-methyl-4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholin-4-ium;methyl sulfate;4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholine;oxolane
CID 159842012
3-[2-[di(propan-2-yl)amino]ethoxy]-4-nitroaniline
CID 18672688
3-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]-4-methoxyaniline;1-[2-(2-methoxy-5-nitrophenoxy)ethyl]-4,4-dimethylpiperidine
CID 158012628
4-(3,5-dinitro-2-pyridinyl)-1,1-dimethylpiperazin-1-ium;methyl sulfate
CID 88537966
2,4-difluoro-1-nitrobenzene;3-(2-methoxyethoxy)-4-nitroaniline
CID 158973677
1-(4-nitro-3-propoxyphenyl)piperidin-4-amine
CID 63671337
N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 62116382
2-(5-methoxy-2-nitrophenoxy)ethanesulfonamide
CID 102703756
5-amino-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzenesulfonamide
CID 103287799

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]-4-nitroaniline;methyl sulfate?
The IUPAC name of 3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]-4-nitroaniline;methyl sulfate (CID 118107831) is 3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]-4-nitroaniline;methyl sulfate.
What is the SMILES notation for 3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]-4-nitroaniline;methyl sulfate?
The canonical SMILES for 3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]-4-nitroaniline;methyl sulfate is COS(=O)(=O)[O-].C[N+]1(C)CCN(CCOc2cc(N)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]-4-nitroaniline;methyl sulfate?
The InChIKey is IJFBWZJEUBLGHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H23N4O3.CH4O4S/c1-18(2)8-5-16(6-9-18)7-10-21-14-11-12(15)3-4-13(14)17(19)20;1-5-6(2,3)4/h3-4,11H,5-10,15H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]-4-nitroaniline;methyl sulfate?
3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]-4-nitroaniline;methyl sulfate has a molecular weight of 406.46 g/mol, XLogP of 0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]-4-nitroaniline;methyl sulfate is sourced from PubChem (CID 118107831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).