(3Z)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine oxide

C20H23NO2 — CID 101239790

IUPAC(3Z)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine oxide
SMILESC[N+](C)([O-])CC/C=C1/c2ccccc2CC(O)c2ccccc21
InChIInChI=1S/C20H23NO2/c1-21(2,23)13-7-12-17-16-9-4-3-8-15(16)14-20(22)19-11-6-5-10-18(17)19/h3-6,8-12,20,22H,7,13-14H2,1-2H3/b17-12-
InChIKeyPCDTWCMMSBQBDL-ATVHPVEESA-N
MW309.41 g/mol
LogP3.67
Rot. Bonds3

About (3Z)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine oxide

(3Z)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine oxide (PubChem CID 101239790) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (3Z)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine oxide.

Molecular Properties

Compound Name(3Z)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine oxide
PubChem CID101239790
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name(3Z)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine oxide
SMILESC[N+](C)([O-])CC/C=C1/c2ccccc2CC(O)c2ccccc21
InChIInChI=1S/C20H23NO2/c1-21(2,23)13-7-12-17-16-9-4-3-8-15(16)14-20(22)19-11-6-5-10-18(17)19/h3-6,8-12,20,22H,7,13-14H2,1-2H3/b17-12-
InChIKeyPCDTWCMMSBQBDL-ATVHPVEESA-N
XLogP3.67
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine oxide?
The IUPAC name of (3Z)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine oxide (CID 101239790) is (3Z)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine oxide.
What is the SMILES notation for (3Z)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine oxide?
The canonical SMILES for (3Z)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine oxide is C[N+](C)([O-])CC/C=C1/c2ccccc2CC(O)c2ccccc21.
What is the InChIKey of (3Z)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine oxide?
The InChIKey is PCDTWCMMSBQBDL-ATVHPVEESA-N. The full InChI is InChI=1S/C20H23NO2/c1-21(2,23)13-7-12-17-16-9-4-3-8-15(16)14-20(22)19-11-6-5-10-18(17)19/h3-6,8-12,20,22H,7,13-14H2,1-2H3/b17-12-.
What are the key properties of (3Z)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine oxide?
(3Z)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine oxide has a molecular weight of 309.41 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine oxide is sourced from PubChem (CID 101239790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).