5,5-dimethyl-2-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium iodide

C18H23IN4 — CID 56667084

IUPAC5,5-dimethyl-2-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium iodide
SMILESC[N+]1(C)CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1.[I-]
InChIInChI=1S/C18H23N4.HI/c1-22(2)12-15-10-21(11-16(15)13-22)18-9-8-17(19-20-18)14-6-4-3-5-7-14;/h3-9,15-16H,10-13H2,1-2H3;1H/q+1;/p-1
InChIKeyQTGSYYACZZPPQD-UHFFFAOYSA-M
MW422.31 g/mol
LogP-0.71
Rot. Bonds2

About 5,5-dimethyl-2-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium iodide

5,5-dimethyl-2-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium iodide (PubChem CID 56667084) has the molecular formula C18H23IN4 and a molecular weight of 422.31 g/mol. Its IUPAC name is 5,5-dimethyl-2-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium iodide.

Molecular Properties

Compound Name5,5-dimethyl-2-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium iodide
PubChem CID56667084
Molecular FormulaC18H23IN4
Molecular Weight422.31 g/mol
Exact Mass422.10
IUPAC Name5,5-dimethyl-2-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium iodide
SMILESC[N+]1(C)CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1.[I-]
InChIInChI=1S/C18H23N4.HI/c1-22(2)12-15-10-21(11-16(15)13-22)18-9-8-17(19-20-18)14-6-4-3-5-7-14;/h3-9,15-16H,10-13H2,1-2H3;1H/q+1;/p-1
InChIKeyQTGSYYACZZPPQD-UHFFFAOYSA-M
XLogP-0.71
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 5-0.71
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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Related Compounds

2-methyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 67162119
tert-butyl (1S,5R)-3-(6-phenylpyridazin-3-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 86597317
(3aR,6aS)-5-(6-phenylpyridazin-3-yl)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 46225140
1-(6-phenylpyridazin-3-yl)piperidin-4-ol
CID 3022103
(3aS,6aS)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126422429
(3aR,6aR)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126422430
2'-methyl-5'-(6-phenylpyridazin-3-yl)spiro[1,3-dioxepine-2,3'-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole]-4,7-dione
CID 140640827
2-[(6-chloro-3-pyridinyl)methyl]-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 57476785
3-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenol
CID 56670530
1-(6-phenylpyridazin-3-yl)pyrrolidine-3-carboxylic acid
CID 116972743
(3aS,6aR)-2-ethyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid
CID 44592634
(1R,5R)-3-[6-(3-methylphenyl)pyridazin-3-yl]-3,6-diazabicyclo[3.2.0]heptane
CID 57467058

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium iodide?
The IUPAC name of 5,5-dimethyl-2-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium iodide (CID 56667084) is 5,5-dimethyl-2-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium iodide.
What is the SMILES notation for 5,5-dimethyl-2-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium iodide?
The canonical SMILES for 5,5-dimethyl-2-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium iodide is C[N+]1(C)CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1.[I-].
What is the InChIKey of 5,5-dimethyl-2-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium iodide?
The InChIKey is QTGSYYACZZPPQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23N4.HI/c1-22(2)12-15-10-21(11-16(15)13-22)18-9-8-17(19-20-18)14-6-4-3-5-7-14;/h3-9,15-16H,10-13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 5,5-dimethyl-2-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium iodide?
5,5-dimethyl-2-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium iodide has a molecular weight of 422.31 g/mol, XLogP of -0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium iodide is sourced from PubChem (CID 56667084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).