4-tert-butyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylmethyl)piperidin-4-ol;hydrochloride

C25H32ClNO — CID 3053248

IUPAC4-tert-butyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylmethyl)piperidin-4-ol;hydrochloride
SMILESCC(C)(C)C1(O)CCN(CC2c3ccccc3C=Cc3ccccc32)CC1.Cl
InChIInChI=1S/C25H31NO.ClH/c1-24(2,3)25(27)14-16-26(17-15-25)18-23-21-10-6-4-8-19(21)12-13-20-9-5-7-11-22(20)23;/h4-13,23,27H,14-18H2,1-3H3;1H
InChIKeyPTESXMGDVXRVJZ-UHFFFAOYSA-N
MW397.99 g/mol
LogP5.60
Rot. Bonds2

About 4-tert-butyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylmethyl)piperidin-4-ol;hydrochloride

4-tert-butyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylmethyl)piperidin-4-ol;hydrochloride (PubChem CID 3053248) has the molecular formula C25H32ClNO and a molecular weight of 397.99 g/mol. Its IUPAC name is 4-tert-butyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylmethyl)piperidin-4-ol;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylmethyl)piperidin-4-ol;hydrochloride
PubChem CID3053248
Molecular FormulaC25H32ClNO
Molecular Weight397.99 g/mol
Exact Mass397.22
IUPAC Name4-tert-butyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylmethyl)piperidin-4-ol;hydrochloride
SMILESCC(C)(C)C1(O)CCN(CC2c3ccccc3C=Cc3ccccc32)CC1.Cl
InChIInChI=1S/C25H31NO.ClH/c1-24(2,3)25(27)14-16-26(17-15-25)18-23-21-10-6-4-8-19(21)12-13-20-9-5-7-11-22(20)23;/h4-13,23,27H,14-18H2,1-3H3;1H
InChIKeyPTESXMGDVXRVJZ-UHFFFAOYSA-N
XLogP5.60
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.99
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylmethyl)piperidin-4-ol;hydrochloride?
The IUPAC name of 4-tert-butyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylmethyl)piperidin-4-ol;hydrochloride (CID 3053248) is 4-tert-butyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylmethyl)piperidin-4-ol;hydrochloride.
What is the SMILES notation for 4-tert-butyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylmethyl)piperidin-4-ol;hydrochloride?
The canonical SMILES for 4-tert-butyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylmethyl)piperidin-4-ol;hydrochloride is CC(C)(C)C1(O)CCN(CC2c3ccccc3C=Cc3ccccc32)CC1.Cl.
What is the InChIKey of 4-tert-butyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylmethyl)piperidin-4-ol;hydrochloride?
The InChIKey is PTESXMGDVXRVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO.ClH/c1-24(2,3)25(27)14-16-26(17-15-25)18-23-21-10-6-4-8-19(21)12-13-20-9-5-7-11-22(20)23;/h4-13,23,27H,14-18H2,1-3H3;1H.
What are the key properties of 4-tert-butyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylmethyl)piperidin-4-ol;hydrochloride?
4-tert-butyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylmethyl)piperidin-4-ol;hydrochloride has a molecular weight of 397.99 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylmethyl)piperidin-4-ol;hydrochloride is sourced from PubChem (CID 3053248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).