2-octyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate

C35H38BF4N — CID 13350208

IUPAC2-octyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
SMILESCCCCCCCC[n+]1c2c(c(-c3ccccc3)c3c1-c1ccccc1CC3)CCc1ccccc1-2.F[B-](F)(F)F
InChIInChI=1S/C35H38N.BF4/c1-2-3-4-5-6-14-25-36-34-29-19-12-10-15-26(29)21-23-31(34)33(28-17-8-7-9-18-28)32-24-22-27-16-11-13-20-30(27)35(32)36;2-1(3,4)5/h7-13,15-20H,2-6,14,21-25H2,1H3;/q+1;-1
InChIKeyKGOWQIASPSUAEB-UHFFFAOYSA-N
MW559.50 g/mol
LogP9.83
Rot. Bonds8

About 2-octyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate

2-octyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate (PubChem CID 13350208) has the molecular formula C35H38BF4N and a molecular weight of 559.50 g/mol. Its IUPAC name is 2-octyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate.

Molecular Properties

Compound Name2-octyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
PubChem CID13350208
Molecular FormulaC35H38BF4N
Molecular Weight559.50 g/mol
Exact Mass559.30
IUPAC Name2-octyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
SMILESCCCCCCCC[n+]1c2c(c(-c3ccccc3)c3c1-c1ccccc1CC3)CCc1ccccc1-2.F[B-](F)(F)F
InChIInChI=1S/C35H38N.BF4/c1-2-3-4-5-6-14-25-36-34-29-19-12-10-15-26(29)21-23-31(34)33(28-17-8-7-9-18-28)32-24-22-27-16-11-13-20-30(27)35(32)36;2-1(3,4)5/h7-13,15-20H,2-6,14,21-25H2,1H3;/q+1;-1
InChIKeyKGOWQIASPSUAEB-UHFFFAOYSA-N
XLogP9.83
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.50
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-octyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate?
The IUPAC name of 2-octyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate (CID 13350208) is 2-octyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate.
What is the SMILES notation for 2-octyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate?
The canonical SMILES for 2-octyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate is CCCCCCCC[n+]1c2c(c(-c3ccccc3)c3c1-c1ccccc1CC3)CCc1ccccc1-2.F[B-](F)(F)F.
What is the InChIKey of 2-octyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate?
The InChIKey is KGOWQIASPSUAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N.BF4/c1-2-3-4-5-6-14-25-36-34-29-19-12-10-15-26(29)21-23-31(34)33(28-17-8-7-9-18-28)32-24-22-27-16-11-13-20-30(27)35(32)36;2-1(3,4)5/h7-13,15-20H,2-6,14,21-25H2,1H3;/q+1;-1.
What are the key properties of 2-octyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate?
2-octyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate has a molecular weight of 559.50 g/mol, XLogP of 9.83, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate is sourced from PubChem (CID 13350208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).