3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-bis(trideuteriomethyl)propan-1-amine oxide

C20H23NO — CID 169433489

IUPAC3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-bis(trideuteriomethyl)propan-1-amine oxide
SMILES[2H]C([2H])([2H])[N+]([O-])(CCC=C1c2ccccc2CCc2ccccc21)C([2H])([2H])[2H]
InChIInChI=1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3/i1D3,2D3
InChIKeyZPMKQFOGINQDAM-WFGJKAKNSA-N
MW299.45 g/mol
LogP4.18
Rot. Bonds5

About 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-bis(trideuteriomethyl)propan-1-amine oxide

3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-bis(trideuteriomethyl)propan-1-amine oxide (PubChem CID 169433489) has the molecular formula C20H23NO and a molecular weight of 299.45 g/mol. Its IUPAC name is 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-bis(trideuteriomethyl)propan-1-amine oxide.

Molecular Properties

Compound Name3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-bis(trideuteriomethyl)propan-1-amine oxide
PubChem CID169433489
Molecular FormulaC20H23NO
Molecular Weight299.45 g/mol
Exact Mass299.22
IUPAC Name3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-bis(trideuteriomethyl)propan-1-amine oxide
SMILES[2H]C([2H])([2H])[N+]([O-])(CCC=C1c2ccccc2CCc2ccccc21)C([2H])([2H])[2H]
InChIInChI=1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3/i1D3,2D3
InChIKeyZPMKQFOGINQDAM-WFGJKAKNSA-N
XLogP4.18
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

Analyze 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-bis(trideuteriomethyl)propan-1-amine oxide with MolForge

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Related Compounds

trimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azanium iodide
CID 134990261
(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
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane
CID 117064953
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine chloride
CID 18415560
2-[3-(sulfinatoamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 123261654
4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butan-1-imine
CID 89318646
N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]nitrous amide
CID 165459181
N-benzyl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrobromide
CID 10203224
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;sulfuryl dichloride
CID 19964142
N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]cyclopropanamine
CID 90668881
[4-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]-4-oxobutyl]azanium
CID 59364535
(3Z)-3-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine
CID 146488072

Frequently Asked Questions

What is the IUPAC name of 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-bis(trideuteriomethyl)propan-1-amine oxide?
The IUPAC name of 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-bis(trideuteriomethyl)propan-1-amine oxide (CID 169433489) is 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-bis(trideuteriomethyl)propan-1-amine oxide.
What is the SMILES notation for 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-bis(trideuteriomethyl)propan-1-amine oxide?
The canonical SMILES for 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-bis(trideuteriomethyl)propan-1-amine oxide is [2H]C([2H])([2H])[N+]([O-])(CCC=C1c2ccccc2CCc2ccccc21)C([2H])([2H])[2H].
What is the InChIKey of 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-bis(trideuteriomethyl)propan-1-amine oxide?
The InChIKey is ZPMKQFOGINQDAM-WFGJKAKNSA-N. The full InChI is InChI=1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3/i1D3,2D3.
What are the key properties of 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-bis(trideuteriomethyl)propan-1-amine oxide?
3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-bis(trideuteriomethyl)propan-1-amine oxide has a molecular weight of 299.45 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-bis(trideuteriomethyl)propan-1-amine oxide is sourced from PubChem (CID 169433489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).