4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidin-1-ium

C20H23N6O2+ — CID 7411188

IUPAC4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidin-1-ium
SMILESO=[N+]([O-])c1cccc(-n2nnnc2C[NH+]2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H22N6O2/c27-26(28)19-8-4-7-18(14-19)25-20(21-22-23-25)15-24-11-9-17(10-12-24)13-16-5-2-1-3-6-16/h1-8,14,17H,9-13,15H2/p+1
InChIKeyUSKWSHTUUBYTLX-UHFFFAOYSA-O
MW379.44 g/mol
LogP1.61
Rot. Bonds6

About 4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidin-1-ium

4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidin-1-ium (PubChem CID 7411188) has the molecular formula C20H23N6O2+ and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidin-1-ium.

Molecular Properties

Compound Name4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidin-1-ium
PubChem CID7411188
Molecular FormulaC20H23N6O2+
Molecular Weight379.44 g/mol
Exact Mass379.19
IUPAC Name4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidin-1-ium
SMILESO=[N+]([O-])c1cccc(-n2nnnc2C[NH+]2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H22N6O2/c27-26(28)19-8-4-7-18(14-19)25-20(21-22-23-25)15-24-11-9-17(10-12-24)13-16-5-2-1-3-6-16/h1-8,14,17H,9-13,15H2/p+1
InChIKeyUSKWSHTUUBYTLX-UHFFFAOYSA-O
XLogP1.61
TPSA91.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine
CID 3131954
1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepan-1-ium
CID 7411184
4-benzyl-1-(3-nitrophenyl)piperidine
CID 11652301
5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
CID 146319143
(1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate
CID 27687882
[5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine
CID 82200099
sodium 4-nitro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenolate
CID 21233386
5-(1-chloroethyl)-1-(3-nitrophenyl)tetrazole
CID 103084320
5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile
CID 82200076
4-benzyl-1-(1-phenyltetrazol-5-yl)piperidine
CID 705853
5-(3-nitrophenoxy)-1-phenyltetrazole
CID 2833287
5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole
CID 9440015

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidin-1-ium?
The IUPAC name of 4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidin-1-ium (CID 7411188) is 4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidin-1-ium.
What is the SMILES notation for 4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidin-1-ium?
The canonical SMILES for 4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidin-1-ium is O=[N+]([O-])c1cccc(-n2nnnc2C[NH+]2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidin-1-ium?
The InChIKey is USKWSHTUUBYTLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N6O2/c27-26(28)19-8-4-7-18(14-19)25-20(21-22-23-25)15-24-11-9-17(10-12-24)13-16-5-2-1-3-6-16/h1-8,14,17H,9-13,15H2/p+1.
What are the key properties of 4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidin-1-ium?
4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidin-1-ium has a molecular weight of 379.44 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidin-1-ium is sourced from PubChem (CID 7411188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).