3-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl-dimethylazanium chloride

C20H26ClNO — CID 17684

IUPAC3-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl-dimethylazanium chloride
SMILESC[NH+](C)CCCC1(O)c2ccccc2CCc2ccccc21.[Cl-]
InChIInChI=1S/C20H25NO.ClH/c1-21(2)15-7-14-20(22)18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20;/h3-6,8-11,22H,7,12-15H2,1-2H3;1H
InChIKeyXHURLEYPZGLDQG-UHFFFAOYSA-N
MW331.89 g/mol
LogP-1.05
Rot. Bonds4

About 3-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl-dimethylazanium chloride

3-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl-dimethylazanium chloride (PubChem CID 17684) has the molecular formula C20H26ClNO and a molecular weight of 331.89 g/mol. Its IUPAC name is 3-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl-dimethylazanium chloride.

Molecular Properties

Compound Name3-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl-dimethylazanium chloride
PubChem CID17684
Molecular FormulaC20H26ClNO
Molecular Weight331.89 g/mol
Exact Mass331.17
IUPAC Name3-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl-dimethylazanium chloride
SMILESC[NH+](C)CCCC1(O)c2ccccc2CCc2ccccc21.[Cl-]
InChIInChI=1S/C20H25NO.ClH/c1-21(2)15-7-14-20(22)18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20;/h3-6,8-11,22H,7,12-15H2,1-2H3;1H
InChIKeyXHURLEYPZGLDQG-UHFFFAOYSA-N
XLogP-1.05
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.89
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl-dimethylazanium chloride?
The IUPAC name of 3-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl-dimethylazanium chloride (CID 17684) is 3-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl-dimethylazanium chloride.
What is the SMILES notation for 3-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl-dimethylazanium chloride?
The canonical SMILES for 3-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl-dimethylazanium chloride is C[NH+](C)CCCC1(O)c2ccccc2CCc2ccccc21.[Cl-].
What is the InChIKey of 3-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl-dimethylazanium chloride?
The InChIKey is XHURLEYPZGLDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO.ClH/c1-21(2)15-7-14-20(22)18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20;/h3-6,8-11,22H,7,12-15H2,1-2H3;1H.
What are the key properties of 3-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl-dimethylazanium chloride?
3-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl-dimethylazanium chloride has a molecular weight of 331.89 g/mol, XLogP of -1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl-dimethylazanium chloride is sourced from PubChem (CID 17684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).