2,2-diethyl-6-fluoro-3-methylidene-5,7-diaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene

C18H17FN3+ — CID 123641933

IUPAC2,2-diethyl-6-fluoro-3-methylidene-5,7-diaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
SMILESC=C1c2nc(F)nc3ccc4ccc[n+](c4c23)C1(CC)CC
InChIInChI=1S/C18H17FN3/c1-4-18(5-2)11(3)15-14-13(20-17(19)21-15)9-8-12-7-6-10-22(18)16(12)14/h6-10H,3-5H2,1-2H3/q+1
InChIKeyRGBKCQQWMYNMHM-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.75
Rot. Bonds2

About 2,2-diethyl-6-fluoro-3-methylidene-5,7-diaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene

2,2-diethyl-6-fluoro-3-methylidene-5,7-diaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene (PubChem CID 123641933) has the molecular formula C18H17FN3+ and a molecular weight of 294.35 g/mol. Its IUPAC name is 2,2-diethyl-6-fluoro-3-methylidene-5,7-diaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene.

Molecular Properties

Compound Name2,2-diethyl-6-fluoro-3-methylidene-5,7-diaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
PubChem CID123641933
Molecular FormulaC18H17FN3+
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name2,2-diethyl-6-fluoro-3-methylidene-5,7-diaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
SMILESC=C1c2nc(F)nc3ccc4ccc[n+](c4c23)C1(CC)CC
InChIInChI=1S/C18H17FN3/c1-4-18(5-2)11(3)15-14-13(20-17(19)21-15)9-8-12-7-6-10-22(18)16(12)14/h6-10H,3-5H2,1-2H3/q+1
InChIKeyRGBKCQQWMYNMHM-UHFFFAOYSA-N
XLogP3.75
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-6-fluoro-3-methylidene-5,7-diaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-6-fluoro-3-methylidene-5,7-diaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
The IUPAC name of 2,2-diethyl-6-fluoro-3-methylidene-5,7-diaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene (CID 123641933) is 2,2-diethyl-6-fluoro-3-methylidene-5,7-diaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene.
What is the SMILES notation for 2,2-diethyl-6-fluoro-3-methylidene-5,7-diaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
The canonical SMILES for 2,2-diethyl-6-fluoro-3-methylidene-5,7-diaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene is C=C1c2nc(F)nc3ccc4ccc[n+](c4c23)C1(CC)CC.
What is the InChIKey of 2,2-diethyl-6-fluoro-3-methylidene-5,7-diaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
The InChIKey is RGBKCQQWMYNMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN3/c1-4-18(5-2)11(3)15-14-13(20-17(19)21-15)9-8-12-7-6-10-22(18)16(12)14/h6-10H,3-5H2,1-2H3/q+1.
What are the key properties of 2,2-diethyl-6-fluoro-3-methylidene-5,7-diaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
2,2-diethyl-6-fluoro-3-methylidene-5,7-diaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene has a molecular weight of 294.35 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-6-fluoro-3-methylidene-5,7-diaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene is sourced from PubChem (CID 123641933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).