1-azoniapentacyclo[10.7.1.01,6.08,20.014,19]icosa-6,8(20),9,11,13,15,17-heptaene

C19H18N+ — CID 10015484

IUPAC1-azoniapentacyclo[10.7.1.01,6.08,20.014,19]icosa-6,8(20),9,11,13,15,17-heptaene
SMILESC1=CC2=Cc3cccc4c3[N+]3(CCCCC3=C4)C2C=C1
InChIInChI=1S/C19H18N/c1-2-10-18-14(6-1)12-15-7-5-8-16-13-17-9-3-4-11-20(17,18)19(15)16/h1-2,5-8,10,12-13,18H,3-4,9,11H2/q+1
InChIKeyJOIRQXMSIDEJQX-UHFFFAOYSA-N
MW260.36 g/mol
LogP4.42
Rot. Bonds

About 1-azoniapentacyclo[10.7.1.01,6.08,20.014,19]icosa-6,8(20),9,11,13,15,17-heptaene

1-azoniapentacyclo[10.7.1.01,6.08,20.014,19]icosa-6,8(20),9,11,13,15,17-heptaene (PubChem CID 10015484) has the molecular formula C19H18N+ and a molecular weight of 260.36 g/mol. Its IUPAC name is 1-azoniapentacyclo[10.7.1.01,6.08,20.014,19]icosa-6,8(20),9,11,13,15,17-heptaene.

Molecular Properties

Compound Name1-azoniapentacyclo[10.7.1.01,6.08,20.014,19]icosa-6,8(20),9,11,13,15,17-heptaene
PubChem CID10015484
Molecular FormulaC19H18N+
Molecular Weight260.36 g/mol
Exact Mass260.14
IUPAC Name1-azoniapentacyclo[10.7.1.01,6.08,20.014,19]icosa-6,8(20),9,11,13,15,17-heptaene
SMILESC1=CC2=Cc3cccc4c3[N+]3(CCCCC3=C4)C2C=C1
InChIInChI=1S/C19H18N/c1-2-10-18-14(6-1)12-15-7-5-8-16-13-17-9-3-4-11-20(17,18)19(15)16/h1-2,5-8,10,12-13,18H,3-4,9,11H2/q+1
InChIKeyJOIRQXMSIDEJQX-UHFFFAOYSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-azoniapentacyclo[10.7.1.01,6.08,20.014,19]icosa-6,8(20),9,11,13,15,17-heptaene?
The IUPAC name of 1-azoniapentacyclo[10.7.1.01,6.08,20.014,19]icosa-6,8(20),9,11,13,15,17-heptaene (CID 10015484) is 1-azoniapentacyclo[10.7.1.01,6.08,20.014,19]icosa-6,8(20),9,11,13,15,17-heptaene.
What is the SMILES notation for 1-azoniapentacyclo[10.7.1.01,6.08,20.014,19]icosa-6,8(20),9,11,13,15,17-heptaene?
The canonical SMILES for 1-azoniapentacyclo[10.7.1.01,6.08,20.014,19]icosa-6,8(20),9,11,13,15,17-heptaene is C1=CC2=Cc3cccc4c3[N+]3(CCCCC3=C4)C2C=C1.
What is the InChIKey of 1-azoniapentacyclo[10.7.1.01,6.08,20.014,19]icosa-6,8(20),9,11,13,15,17-heptaene?
The InChIKey is JOIRQXMSIDEJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N/c1-2-10-18-14(6-1)12-15-7-5-8-16-13-17-9-3-4-11-20(17,18)19(15)16/h1-2,5-8,10,12-13,18H,3-4,9,11H2/q+1.
What are the key properties of 1-azoniapentacyclo[10.7.1.01,6.08,20.014,19]icosa-6,8(20),9,11,13,15,17-heptaene?
1-azoniapentacyclo[10.7.1.01,6.08,20.014,19]icosa-6,8(20),9,11,13,15,17-heptaene has a molecular weight of 260.36 g/mol, XLogP of 4.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azoniapentacyclo[10.7.1.01,6.08,20.014,19]icosa-6,8(20),9,11,13,15,17-heptaene is sourced from PubChem (CID 10015484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).