1,1-dimethyl-4-(3-nitrophenyl)piperazin-1-ium iodide

C12H18IN3O2 — CID 10861398

IUPAC1,1-dimethyl-4-(3-nitrophenyl)piperazin-1-ium iodide
SMILESC[N+]1(C)CCN(c2cccc([N+](=O)[O-])c2)CC1.[I-]
InChIInChI=1S/C12H18N3O2.HI/c1-15(2)8-6-13(7-9-15)11-4-3-5-12(10-11)14(16)17;/h3-5,10H,6-9H2,1-2H3;1H/q+1;/p-1
InChIKeyIIRUADQHPZCIFT-UHFFFAOYSA-M
MW363.20 g/mol
LogP-1.50
Rot. Bonds2

About 1,1-dimethyl-4-(3-nitrophenyl)piperazin-1-ium iodide

1,1-dimethyl-4-(3-nitrophenyl)piperazin-1-ium iodide (PubChem CID 10861398) has the molecular formula C12H18IN3O2 and a molecular weight of 363.20 g/mol. Its IUPAC name is 1,1-dimethyl-4-(3-nitrophenyl)piperazin-1-ium iodide.

Molecular Properties

Compound Name1,1-dimethyl-4-(3-nitrophenyl)piperazin-1-ium iodide
PubChem CID10861398
Molecular FormulaC12H18IN3O2
Molecular Weight363.20 g/mol
Exact Mass363.04
IUPAC Name1,1-dimethyl-4-(3-nitrophenyl)piperazin-1-ium iodide
SMILESC[N+]1(C)CCN(c2cccc([N+](=O)[O-])c2)CC1.[I-]
InChIInChI=1S/C12H18N3O2.HI/c1-15(2)8-6-13(7-9-15)11-4-3-5-12(10-11)14(16)17;/h3-5,10H,6-9H2,1-2H3;1H/q+1;/p-1
InChIKeyIIRUADQHPZCIFT-UHFFFAOYSA-M
XLogP-1.50
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 5-1.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-(3-nitrophenyl)piperazin-1-ium iodide?
The IUPAC name of 1,1-dimethyl-4-(3-nitrophenyl)piperazin-1-ium iodide (CID 10861398) is 1,1-dimethyl-4-(3-nitrophenyl)piperazin-1-ium iodide.
What is the SMILES notation for 1,1-dimethyl-4-(3-nitrophenyl)piperazin-1-ium iodide?
The canonical SMILES for 1,1-dimethyl-4-(3-nitrophenyl)piperazin-1-ium iodide is C[N+]1(C)CCN(c2cccc([N+](=O)[O-])c2)CC1.[I-].
What is the InChIKey of 1,1-dimethyl-4-(3-nitrophenyl)piperazin-1-ium iodide?
The InChIKey is IIRUADQHPZCIFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N3O2.HI/c1-15(2)8-6-13(7-9-15)11-4-3-5-12(10-11)14(16)17;/h3-5,10H,6-9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,1-dimethyl-4-(3-nitrophenyl)piperazin-1-ium iodide?
1,1-dimethyl-4-(3-nitrophenyl)piperazin-1-ium iodide has a molecular weight of 363.20 g/mol, XLogP of -1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-(3-nitrophenyl)piperazin-1-ium iodide is sourced from PubChem (CID 10861398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).