2-(1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-1-yl)-1-pyren-1-ylethanone

C30H26NO+ — CID 53315713

IUPAC2-(1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-1-yl)-1-pyren-1-ylethanone
SMILESO=C(C[N+]12CCCc3cccc(c31)CCC2)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C30H26NO/c32-27(19-31-17-3-9-23-7-2-8-24(30(23)31)10-4-18-31)25-15-13-22-12-11-20-5-1-6-21-14-16-26(25)29(22)28(20)21/h1-2,5-8,11-16H,3-4,9-10,17-19H2/q+1
InChIKeyXHJJZLWECBOCKD-UHFFFAOYSA-N
MW416.54 g/mol
LogP6.67
Rot. Bonds3

About 2-(1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-1-yl)-1-pyren-1-ylethanone

2-(1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-1-yl)-1-pyren-1-ylethanone (PubChem CID 53315713) has the molecular formula C30H26NO+ and a molecular weight of 416.54 g/mol. Its IUPAC name is 2-(1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-1-yl)-1-pyren-1-ylethanone.

Molecular Properties

Compound Name2-(1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-1-yl)-1-pyren-1-ylethanone
PubChem CID53315713
Molecular FormulaC30H26NO+
Molecular Weight416.54 g/mol
Exact Mass416.20
IUPAC Name2-(1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-1-yl)-1-pyren-1-ylethanone
SMILESO=C(C[N+]12CCCc3cccc(c31)CCC2)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C30H26NO/c32-27(19-31-17-3-9-23-7-2-8-24(30(23)31)10-4-18-31)25-15-13-22-12-11-20-5-1-6-21-14-16-26(25)29(22)28(20)21/h1-2,5-8,11-16H,3-4,9-10,17-19H2/q+1
InChIKeyXHJJZLWECBOCKD-UHFFFAOYSA-N
XLogP6.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-1-yl)-1-pyren-1-ylethanone?
The IUPAC name of 2-(1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-1-yl)-1-pyren-1-ylethanone (CID 53315713) is 2-(1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-1-yl)-1-pyren-1-ylethanone.
What is the SMILES notation for 2-(1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-1-yl)-1-pyren-1-ylethanone?
The canonical SMILES for 2-(1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-1-yl)-1-pyren-1-ylethanone is O=C(C[N+]12CCCc3cccc(c31)CCC2)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 2-(1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-1-yl)-1-pyren-1-ylethanone?
The InChIKey is XHJJZLWECBOCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26NO/c32-27(19-31-17-3-9-23-7-2-8-24(30(23)31)10-4-18-31)25-15-13-22-12-11-20-5-1-6-21-14-16-26(25)29(22)28(20)21/h1-2,5-8,11-16H,3-4,9-10,17-19H2/q+1.
What are the key properties of 2-(1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-1-yl)-1-pyren-1-ylethanone?
2-(1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-1-yl)-1-pyren-1-ylethanone has a molecular weight of 416.54 g/mol, XLogP of 6.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-1-yl)-1-pyren-1-ylethanone is sourced from PubChem (CID 53315713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).