N-[(E)-1-azoniabicyclo[2.2.2]octan-3-ylideneamino]-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline

C18H28N6O2+2 — CID 7319783

IUPACN-[(E)-1-azoniabicyclo[2.2.2]octan-3-ylideneamino]-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline
SMILESC[NH+]1CCN(c2ccc([N+](=O)[O-])c(N/N=C3/C[NH+]4CCC3CC4)c2)CC1
InChIInChI=1S/C18H26N6O2/c1-21-8-10-23(11-9-21)15-2-3-18(24(25)26)16(12-15)19-20-17-13-22-6-4-14(17)5-7-22/h2-3,12,14,19H,4-11,13H2,1H3/p+2/b20-17-
InChIKeyASEUFCBJOVYHRS-JZJYNLBNSA-P
MW360.46 g/mol
LogP-0.99
Rot. Bonds4

About N-[(E)-1-azoniabicyclo[2.2.2]octan-3-ylideneamino]-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline

N-[(E)-1-azoniabicyclo[2.2.2]octan-3-ylideneamino]-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline (PubChem CID 7319783) has the molecular formula C18H28N6O2+2 and a molecular weight of 360.46 g/mol. Its IUPAC name is N-[(E)-1-azoniabicyclo[2.2.2]octan-3-ylideneamino]-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline.

Molecular Properties

Compound NameN-[(E)-1-azoniabicyclo[2.2.2]octan-3-ylideneamino]-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline
PubChem CID7319783
Molecular FormulaC18H28N6O2+2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC NameN-[(E)-1-azoniabicyclo[2.2.2]octan-3-ylideneamino]-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline
SMILESC[NH+]1CCN(c2ccc([N+](=O)[O-])c(N/N=C3/C[NH+]4CCC3CC4)c2)CC1
InChIInChI=1S/C18H26N6O2/c1-21-8-10-23(11-9-21)15-2-3-18(24(25)26)16(12-15)19-20-17-13-22-6-4-14(17)5-7-22/h2-3,12,14,19H,4-11,13H2,1H3/p+2/b20-17-
InChIKeyASEUFCBJOVYHRS-JZJYNLBNSA-P
XLogP-0.99
TPSA79.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]adamantan-2-amine
CID 7316821
2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitroanilino]ethanol chloride
CID 44658972
N-(furan-2-ylmethyl)-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline
CID 7103965
1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
CID 2890856
N-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline
CID 7123175
2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]sulfanylethanol
CID 7122386
N-(2-nitro-5-pyrrolidin-1-ylphenyl)adamantan-2-amine
CID 4519706
N-(2,2-dimethylpropyl)-5-morpholin-4-yl-2-nitroaniline
CID 2959576
[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 17324348
4-ethoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide
CID 2196430
5-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline
CID 2979335
5-(4-ethylpiperazin-1-yl)-2-nitroaniline
CID 59845904

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-azoniabicyclo[2.2.2]octan-3-ylideneamino]-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline?
The IUPAC name of N-[(E)-1-azoniabicyclo[2.2.2]octan-3-ylideneamino]-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline (CID 7319783) is N-[(E)-1-azoniabicyclo[2.2.2]octan-3-ylideneamino]-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline.
What is the SMILES notation for N-[(E)-1-azoniabicyclo[2.2.2]octan-3-ylideneamino]-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline?
The canonical SMILES for N-[(E)-1-azoniabicyclo[2.2.2]octan-3-ylideneamino]-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline is C[NH+]1CCN(c2ccc([N+](=O)[O-])c(N/N=C3/C[NH+]4CCC3CC4)c2)CC1.
What is the InChIKey of N-[(E)-1-azoniabicyclo[2.2.2]octan-3-ylideneamino]-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline?
The InChIKey is ASEUFCBJOVYHRS-JZJYNLBNSA-P. The full InChI is InChI=1S/C18H26N6O2/c1-21-8-10-23(11-9-21)15-2-3-18(24(25)26)16(12-15)19-20-17-13-22-6-4-14(17)5-7-22/h2-3,12,14,19H,4-11,13H2,1H3/p+2/b20-17-.
What are the key properties of N-[(E)-1-azoniabicyclo[2.2.2]octan-3-ylideneamino]-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline?
N-[(E)-1-azoniabicyclo[2.2.2]octan-3-ylideneamino]-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline has a molecular weight of 360.46 g/mol, XLogP of -0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-azoniabicyclo[2.2.2]octan-3-ylideneamino]-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline is sourced from PubChem (CID 7319783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).