6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one

C16H13N2O+ — CID 127041924

IUPAC6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one
SMILESCC[n+]1ccc2c3ccccc3n3c(=O)ccc1c23
InChIInChI=1S/C16H13N2O/c1-2-17-10-9-12-11-5-3-4-6-13(11)18-15(19)8-7-14(17)16(12)18/h3-10H,2H2,1H3/q+1
InChIKeyFBAHIVWJPQHBDU-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.35
Rot. Bonds1

About 6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one

6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one (PubChem CID 127041924) has the molecular formula C16H13N2O+ and a molecular weight of 249.29 g/mol. Its IUPAC name is 6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one.

Molecular Properties

Compound Name6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one
PubChem CID127041924
Molecular FormulaC16H13N2O+
Molecular Weight249.29 g/mol
Exact Mass249.10
IUPAC Name6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one
SMILESCC[n+]1ccc2c3ccccc3n3c(=O)ccc1c23
InChIInChI=1S/C16H13N2O/c1-2-17-10-9-12-11-5-3-4-6-13(11)18-15(19)8-7-14(17)16(12)18/h3-10H,2H2,1H3/q+1
InChIKeyFBAHIVWJPQHBDU-UHFFFAOYSA-N
XLogP2.35
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one with MolForge

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Related Compounds

6-butyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one iodide
CID 11682848
6-benzyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one
CID 127040251
6-ethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,5,7,11,13,15-heptaen-9-one
CID 23336495
1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),8,10,12,14-hexaene-2,7-dione
CID 14082276
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
1-ethyl-9-methylcarbazole
CID 21455608
19-ethyl-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 154721679
4-hydroxy-3-propyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one
CID 54705810
1,2-diethyl-9-methylcarbazole
CID 174753838
11-ethyl-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene
CID 144868483
1,5-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.025,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10,13,15,17(34),18,21(33),22,24,27,29,31-pentadecaene-12,26-dione
CID 168832329
carbazol-9-yl(triethyl)silane
CID 102235199

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one?
The IUPAC name of 6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one (CID 127041924) is 6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one.
What is the SMILES notation for 6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one?
The canonical SMILES for 6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one is CC[n+]1ccc2c3ccccc3n3c(=O)ccc1c23.
What is the InChIKey of 6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one?
The InChIKey is FBAHIVWJPQHBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N2O/c1-2-17-10-9-12-11-5-3-4-6-13(11)18-15(19)8-7-14(17)16(12)18/h3-10H,2H2,1H3/q+1.
What are the key properties of 6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one?
6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one has a molecular weight of 249.29 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one is sourced from PubChem (CID 127041924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).