2,2-diethyl-3,7,10-triaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene

C16H17N4+ — CID 123261748

IUPAC2,2-diethyl-3,7,10-triaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene
SMILESCCC1(CC)Nc2ccnc3cnc4ccc[n+]1c4c23
InChIInChI=1S/C16H16N4/c1-3-16(4-2)19-11-7-8-17-13-10-18-12-6-5-9-20(16)15(12)14(11)13/h5-10H,3-4H2,1-2H3/p+1
InChIKeyRQAYUIGXLFEVLV-UHFFFAOYSA-O
MW265.34 g/mol
LogP2.97
Rot. Bonds2

About 2,2-diethyl-3,7,10-triaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene

2,2-diethyl-3,7,10-triaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene (PubChem CID 123261748) has the molecular formula C16H17N4+ and a molecular weight of 265.34 g/mol. Its IUPAC name is 2,2-diethyl-3,7,10-triaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene.

Molecular Properties

Compound Name2,2-diethyl-3,7,10-triaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene
PubChem CID123261748
Molecular FormulaC16H17N4+
Molecular Weight265.34 g/mol
Exact Mass265.14
IUPAC Name2,2-diethyl-3,7,10-triaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene
SMILESCCC1(CC)Nc2ccnc3cnc4ccc[n+]1c4c23
InChIInChI=1S/C16H16N4/c1-3-16(4-2)19-11-7-8-17-13-10-18-12-6-5-9-20(16)15(12)14(11)13/h5-10H,3-4H2,1-2H3/p+1
InChIKeyRQAYUIGXLFEVLV-UHFFFAOYSA-O
XLogP2.97
TPSA41.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,2-diethyl-3,7,10-triaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-3,7,10-triaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene?
The IUPAC name of 2,2-diethyl-3,7,10-triaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene (CID 123261748) is 2,2-diethyl-3,7,10-triaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene.
What is the SMILES notation for 2,2-diethyl-3,7,10-triaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene?
The canonical SMILES for 2,2-diethyl-3,7,10-triaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene is CCC1(CC)Nc2ccnc3cnc4ccc[n+]1c4c23.
What is the InChIKey of 2,2-diethyl-3,7,10-triaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene?
The InChIKey is RQAYUIGXLFEVLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16N4/c1-3-16(4-2)19-11-7-8-17-13-10-18-12-6-5-9-20(16)15(12)14(11)13/h5-10H,3-4H2,1-2H3/p+1.
What are the key properties of 2,2-diethyl-3,7,10-triaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene?
2,2-diethyl-3,7,10-triaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene has a molecular weight of 265.34 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-3,7,10-triaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,9,11(15),12-heptaene is sourced from PubChem (CID 123261748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).