(1S,4S)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-5-aza-2-azoniabicyclo[2.2.1]heptane iodide

C11H16ClIN4 — CID 10861492

IUPAC(1S,4S)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-5-aza-2-azoniabicyclo[2.2.1]heptane iodide
SMILESC[N+]1(C)C[C@@H]2C[C@H]1CN2c1ccc(Cl)nn1.[I-]
InChIInChI=1S/C11H16ClN4.HI/c1-16(2)7-8-5-9(16)6-15(8)11-4-3-10(12)13-14-11;/h3-4,8-9H,5-7H2,1-2H3;1H/q+1;/p-1/t8-,9-;/m0./s1
InChIKeyBDQRCADDNGPCNL-OZZZDHQUSA-M
MW366.63 g/mol
LogP-1.83
Rot. Bonds1

About (1S,4S)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-5-aza-2-azoniabicyclo[2.2.1]heptane iodide

(1S,4S)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-5-aza-2-azoniabicyclo[2.2.1]heptane iodide (PubChem CID 10861492) has the molecular formula C11H16ClIN4 and a molecular weight of 366.63 g/mol. Its IUPAC name is (1S,4S)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-5-aza-2-azoniabicyclo[2.2.1]heptane iodide.

Molecular Properties

Compound Name(1S,4S)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-5-aza-2-azoniabicyclo[2.2.1]heptane iodide
PubChem CID10861492
Molecular FormulaC11H16ClIN4
Molecular Weight366.63 g/mol
Exact Mass366.01
IUPAC Name(1S,4S)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-5-aza-2-azoniabicyclo[2.2.1]heptane iodide
SMILESC[N+]1(C)C[C@@H]2C[C@H]1CN2c1ccc(Cl)nn1.[I-]
InChIInChI=1S/C11H16ClN4.HI/c1-16(2)7-8-5-9(16)6-15(8)11-4-3-10(12)13-14-11;/h3-4,8-9H,5-7H2,1-2H3;1H/q+1;/p-1/t8-,9-;/m0./s1
InChIKeyBDQRCADDNGPCNL-OZZZDHQUSA-M
XLogP-1.83
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.63
LogP ≤ 5-1.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-5-aza-2-azoniabicyclo[2.2.1]heptane iodide?
The IUPAC name of (1S,4S)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-5-aza-2-azoniabicyclo[2.2.1]heptane iodide (CID 10861492) is (1S,4S)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-5-aza-2-azoniabicyclo[2.2.1]heptane iodide.
What is the SMILES notation for (1S,4S)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-5-aza-2-azoniabicyclo[2.2.1]heptane iodide?
The canonical SMILES for (1S,4S)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-5-aza-2-azoniabicyclo[2.2.1]heptane iodide is C[N+]1(C)C[C@@H]2C[C@H]1CN2c1ccc(Cl)nn1.[I-].
What is the InChIKey of (1S,4S)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-5-aza-2-azoniabicyclo[2.2.1]heptane iodide?
The InChIKey is BDQRCADDNGPCNL-OZZZDHQUSA-M. The full InChI is InChI=1S/C11H16ClN4.HI/c1-16(2)7-8-5-9(16)6-15(8)11-4-3-10(12)13-14-11;/h3-4,8-9H,5-7H2,1-2H3;1H/q+1;/p-1/t8-,9-;/m0./s1.
What are the key properties of (1S,4S)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-5-aza-2-azoniabicyclo[2.2.1]heptane iodide?
(1S,4S)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-5-aza-2-azoniabicyclo[2.2.1]heptane iodide has a molecular weight of 366.63 g/mol, XLogP of -1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-5-aza-2-azoniabicyclo[2.2.1]heptane iodide is sourced from PubChem (CID 10861492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).