2,5-diethyl-19-phenyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13,15,17,19-nonaene

C29H26N+ — CID 123331717

IUPAC2,5-diethyl-19-phenyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13,15,17,19-nonaene
SMILESCCC12C=CC1(CC)[n+]1cc(-c3ccccc3)c3ccccc3c1-c1ccccc12
InChIInChI=1S/C29H26N/c1-3-28-18-19-29(28,4-2)30-20-25(21-12-6-5-7-13-21)22-14-8-9-15-23(22)27(30)24-16-10-11-17-26(24)28/h5-20H,3-4H2,1-2H3/q+1
InChIKeyAYZCPBSZHAFKGP-UHFFFAOYSA-N
MW388.53 g/mol
LogP6.80
Rot. Bonds3

About 2,5-diethyl-19-phenyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13,15,17,19-nonaene

2,5-diethyl-19-phenyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13,15,17,19-nonaene (PubChem CID 123331717) has the molecular formula C29H26N+ and a molecular weight of 388.53 g/mol. Its IUPAC name is 2,5-diethyl-19-phenyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13,15,17,19-nonaene.

Molecular Properties

Compound Name2,5-diethyl-19-phenyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13,15,17,19-nonaene
PubChem CID123331717
Molecular FormulaC29H26N+
Molecular Weight388.53 g/mol
Exact Mass388.21
IUPAC Name2,5-diethyl-19-phenyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13,15,17,19-nonaene
SMILESCCC12C=CC1(CC)[n+]1cc(-c3ccccc3)c3ccccc3c1-c1ccccc12
InChIInChI=1S/C29H26N/c1-3-28-18-19-29(28,4-2)30-20-25(21-12-6-5-7-13-21)22-14-8-9-15-23(22)27(30)24-16-10-11-17-26(24)28/h5-20H,3-4H2,1-2H3/q+1
InChIKeyAYZCPBSZHAFKGP-UHFFFAOYSA-N
XLogP6.80
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,5-diethyl-19-phenyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-19-phenyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13,15,17,19-nonaene?
The IUPAC name of 2,5-diethyl-19-phenyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13,15,17,19-nonaene (CID 123331717) is 2,5-diethyl-19-phenyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13,15,17,19-nonaene.
What is the SMILES notation for 2,5-diethyl-19-phenyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13,15,17,19-nonaene?
The canonical SMILES for 2,5-diethyl-19-phenyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13,15,17,19-nonaene is CCC12C=CC1(CC)[n+]1cc(-c3ccccc3)c3ccccc3c1-c1ccccc12.
What is the InChIKey of 2,5-diethyl-19-phenyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13,15,17,19-nonaene?
The InChIKey is AYZCPBSZHAFKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N/c1-3-28-18-19-29(28,4-2)30-20-25(21-12-6-5-7-13-21)22-14-8-9-15-23(22)27(30)24-16-10-11-17-26(24)28/h5-20H,3-4H2,1-2H3/q+1.
What are the key properties of 2,5-diethyl-19-phenyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13,15,17,19-nonaene?
2,5-diethyl-19-phenyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13,15,17,19-nonaene has a molecular weight of 388.53 g/mol, XLogP of 6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-19-phenyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13,15,17,19-nonaene is sourced from PubChem (CID 123331717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).