1,1-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidin-1-ium iodide

C22H28IN — CID 23372178

IUPAC1,1-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidin-1-ium iodide
SMILESC[N+]1(C)CCC(C2c3ccccc3CCc3ccccc32)CC1.[I-]
InChIInChI=1S/C22H28N.HI/c1-23(2)15-13-19(14-16-23)22-20-9-5-3-7-17(20)11-12-18-8-4-6-10-21(18)22;/h3-10,19,22H,11-16H2,1-2H3;1H/q+1;/p-1
InChIKeyZWJVSZMESGXAQD-UHFFFAOYSA-M
MW433.38 g/mol
LogP1.41
Rot. Bonds1

About 1,1-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidin-1-ium iodide

1,1-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidin-1-ium iodide (PubChem CID 23372178) has the molecular formula C22H28IN and a molecular weight of 433.38 g/mol. Its IUPAC name is 1,1-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidin-1-ium iodide.

Molecular Properties

Compound Name1,1-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidin-1-ium iodide
PubChem CID23372178
Molecular FormulaC22H28IN
Molecular Weight433.38 g/mol
Exact Mass433.13
IUPAC Name1,1-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidin-1-ium iodide
SMILESC[N+]1(C)CCC(C2c3ccccc3CCc3ccccc32)CC1.[I-]
InChIInChI=1S/C22H28N.HI/c1-23(2)15-13-19(14-16-23)22-20-9-5-3-7-17(20)11-12-18-8-4-6-10-21(18)22;/h3-10,19,22H,11-16H2,1-2H3;1H/q+1;/p-1
InChIKeyZWJVSZMESGXAQD-UHFFFAOYSA-M
XLogP1.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,1-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidin-1-ium iodide?
The IUPAC name of 1,1-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidin-1-ium iodide (CID 23372178) is 1,1-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidin-1-ium iodide.
What is the SMILES notation for 1,1-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidin-1-ium iodide?
The canonical SMILES for 1,1-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidin-1-ium iodide is C[N+]1(C)CCC(C2c3ccccc3CCc3ccccc32)CC1.[I-].
What is the InChIKey of 1,1-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidin-1-ium iodide?
The InChIKey is ZWJVSZMESGXAQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28N.HI/c1-23(2)15-13-19(14-16-23)22-20-9-5-3-7-17(20)11-12-18-8-4-6-10-21(18)22;/h3-10,19,22H,11-16H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,1-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidin-1-ium iodide?
1,1-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidin-1-ium iodide has a molecular weight of 433.38 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidin-1-ium iodide is sourced from PubChem (CID 23372178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).