2-(3-piperidin-1-ium-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile

C24H29N2+ — CID 6975361

IUPAC2-(3-piperidin-1-ium-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile
SMILESN#CC1(CCC[NH+]2CCCCC2)c2ccccc2CCc2ccccc21
InChIInChI=1S/C24H28N2/c25-19-24(15-8-18-26-16-6-1-7-17-26)22-11-4-2-9-20(22)13-14-21-10-3-5-12-23(21)24/h2-5,9-12H,1,6-8,13-18H2/p+1
InChIKeyMOJAIVKJWQBDTO-UHFFFAOYSA-O
MW345.51 g/mol
LogP3.44
Rot. Bonds4

About 2-(3-piperidin-1-ium-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile

2-(3-piperidin-1-ium-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile (PubChem CID 6975361) has the molecular formula C24H29N2+ and a molecular weight of 345.51 g/mol. Its IUPAC name is 2-(3-piperidin-1-ium-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile.

Molecular Properties

Compound Name2-(3-piperidin-1-ium-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile
PubChem CID6975361
Molecular FormulaC24H29N2+
Molecular Weight345.51 g/mol
Exact Mass345.23
IUPAC Name2-(3-piperidin-1-ium-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile
SMILESN#CC1(CCC[NH+]2CCCCC2)c2ccccc2CCc2ccccc21
InChIInChI=1S/C24H28N2/c25-19-24(15-8-18-26-16-6-1-7-17-26)22-11-4-2-9-20(22)13-14-21-10-3-5-12-23(21)24/h2-5,9-12H,1,6-8,13-18H2/p+1
InChIKeyMOJAIVKJWQBDTO-UHFFFAOYSA-O
XLogP3.44
TPSA28.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-piperidin-1-ium-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile?
The IUPAC name of 2-(3-piperidin-1-ium-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile (CID 6975361) is 2-(3-piperidin-1-ium-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile.
What is the SMILES notation for 2-(3-piperidin-1-ium-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile?
The canonical SMILES for 2-(3-piperidin-1-ium-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile is N#CC1(CCC[NH+]2CCCCC2)c2ccccc2CCc2ccccc21.
What is the InChIKey of 2-(3-piperidin-1-ium-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile?
The InChIKey is MOJAIVKJWQBDTO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N2/c25-19-24(15-8-18-26-16-6-1-7-17-26)22-11-4-2-9-20(22)13-14-21-10-3-5-12-23(21)24/h2-5,9-12H,1,6-8,13-18H2/p+1.
What are the key properties of 2-(3-piperidin-1-ium-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile?
2-(3-piperidin-1-ium-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile has a molecular weight of 345.51 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-piperidin-1-ium-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile is sourced from PubChem (CID 6975361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).