ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]acetate;hydrochloride

C24H28ClNO2 — CID 19906296

IUPACethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]acetate;hydrochloride
SMILESCCOC(=O)CN1CCC(=C2c3ccccc3CCc3ccccc32)CC1.Cl
InChIInChI=1S/C24H27NO2.ClH/c1-2-27-23(26)17-25-15-13-20(14-16-25)24-21-9-5-3-7-18(21)11-12-19-8-4-6-10-22(19)24;/h3-10H,2,11-17H2,1H3;1H
InChIKeyAFDNKSUUKCRWLY-UHFFFAOYSA-N
MW397.95 g/mol
LogP4.67
Rot. Bonds3

About ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]acetate;hydrochloride

ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]acetate;hydrochloride (PubChem CID 19906296) has the molecular formula C24H28ClNO2 and a molecular weight of 397.95 g/mol. Its IUPAC name is ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]acetate;hydrochloride
PubChem CID19906296
Molecular FormulaC24H28ClNO2
Molecular Weight397.95 g/mol
Exact Mass397.18
IUPAC Nameethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]acetate;hydrochloride
SMILESCCOC(=O)CN1CCC(=C2c3ccccc3CCc3ccccc32)CC1.Cl
InChIInChI=1S/C24H27NO2.ClH/c1-2-27-23(26)17-25-15-13-20(14-16-25)24-21-9-5-3-7-18(21)11-12-19-8-4-6-10-22(19)24;/h3-10H,2,11-17H2,1H3;1H
InChIKeyAFDNKSUUKCRWLY-UHFFFAOYSA-N
XLogP4.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]acetate;hydrochloride (CID 19906296) is ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]acetate;hydrochloride is CCOC(=O)CN1CCC(=C2c3ccccc3CCc3ccccc32)CC1.Cl.
What is the InChIKey of ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]acetate;hydrochloride?
The InChIKey is AFDNKSUUKCRWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2.ClH/c1-2-27-23(26)17-25-15-13-20(14-16-25)24-21-9-5-3-7-18(21)11-12-19-8-4-6-10-22(19)24;/h3-10H,2,11-17H2,1H3;1H.
What are the key properties of ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]acetate;hydrochloride?
ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]acetate;hydrochloride has a molecular weight of 397.95 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]acetate;hydrochloride is sourced from PubChem (CID 19906296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).