8,14,22-tributyl-14,22-diaza-8-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaene tetrafluoroborate

C31H36BF4N3 — CID 155543998

IUPAC8,14,22-tributyl-14,22-diaza-8-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaene tetrafluoroborate
SMILESCCCCn1c2cccc3c2-c2c4c1cccc4[n+](CCCC)c1cccc(c21)n3CCCC.F[B-](F)(F)F
InChIInChI=1S/C31H36N3.BF4/c1-4-7-19-32-22-13-10-15-24-28(22)31-29-23(32)14-11-16-25(29)34(21-9-6-3)27-18-12-17-26(30(27)31)33(24)20-8-5-2;2-1(3,4)5/h10-18H,4-9,19-21H2,1-3H3;/q+1;-1
InChIKeyOSUOOLXJRCLMCY-UHFFFAOYSA-N
MW537.45 g/mol
LogP9.43
Rot. Bonds9

About 8,14,22-tributyl-14,22-diaza-8-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaene tetrafluoroborate

8,14,22-tributyl-14,22-diaza-8-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaene tetrafluoroborate (PubChem CID 155543998) has the molecular formula C31H36BF4N3 and a molecular weight of 537.45 g/mol. Its IUPAC name is 8,14,22-tributyl-14,22-diaza-8-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaene tetrafluoroborate.

Molecular Properties

Compound Name8,14,22-tributyl-14,22-diaza-8-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaene tetrafluoroborate
PubChem CID155543998
Molecular FormulaC31H36BF4N3
Molecular Weight537.45 g/mol
Exact Mass537.29
IUPAC Name8,14,22-tributyl-14,22-diaza-8-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaene tetrafluoroborate
SMILESCCCCn1c2cccc3c2-c2c4c1cccc4[n+](CCCC)c1cccc(c21)n3CCCC.F[B-](F)(F)F
InChIInChI=1S/C31H36N3.BF4/c1-4-7-19-32-22-13-10-15-24-28(22)31-29-23(32)14-11-16-25(29)34(21-9-6-3)27-18-12-17-26(30(27)31)33(24)20-8-5-2;2-1(3,4)5/h10-18H,4-9,19-21H2,1-3H3;/q+1;-1
InChIKeyOSUOOLXJRCLMCY-UHFFFAOYSA-N
XLogP9.43
TPSA13.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.45
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8,14,22-tributyl-14,22-diaza-8-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaene tetrafluoroborate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,14,22-tributyl-14,22-diaza-8-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaene tetrafluoroborate?
The IUPAC name of 8,14,22-tributyl-14,22-diaza-8-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaene tetrafluoroborate (CID 155543998) is 8,14,22-tributyl-14,22-diaza-8-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaene tetrafluoroborate.
What is the SMILES notation for 8,14,22-tributyl-14,22-diaza-8-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaene tetrafluoroborate?
The canonical SMILES for 8,14,22-tributyl-14,22-diaza-8-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaene tetrafluoroborate is CCCCn1c2cccc3c2-c2c4c1cccc4[n+](CCCC)c1cccc(c21)n3CCCC.F[B-](F)(F)F.
What is the InChIKey of 8,14,22-tributyl-14,22-diaza-8-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaene tetrafluoroborate?
The InChIKey is OSUOOLXJRCLMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N3.BF4/c1-4-7-19-32-22-13-10-15-24-28(22)31-29-23(32)14-11-16-25(29)34(21-9-6-3)27-18-12-17-26(30(27)31)33(24)20-8-5-2;2-1(3,4)5/h10-18H,4-9,19-21H2,1-3H3;/q+1;-1.
What are the key properties of 8,14,22-tributyl-14,22-diaza-8-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaene tetrafluoroborate?
8,14,22-tributyl-14,22-diaza-8-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaene tetrafluoroborate has a molecular weight of 537.45 g/mol, XLogP of 9.43, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14,22-tributyl-14,22-diaza-8-azoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaene tetrafluoroborate is sourced from PubChem (CID 155543998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).