3,18-dimethyl-2,5-diaza-18-azonia-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-3,5,8,10,12(20),14(19),15,17-octaene

C18H17BN3+ — CID 157158154

IUPAC3,18-dimethyl-2,5-diaza-18-azonia-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-3,5,8,10,12(20),14(19),15,17-octaene
SMILESCc1cnc2n1B1c3c(cccc3C2)Cc2ccc[n+](C)c21
InChIInChI=1S/C18H17BN3/c1-12-11-20-16-10-14-6-3-5-13-9-15-7-4-8-21(2)18(15)19(17(13)14)22(12)16/h3-8,11H,9-10H2,1-2H3/q+1
InChIKeyVVCAEFXQVJIMLF-UHFFFAOYSA-N
MW286.17 g/mol
LogP0.48
Rot. Bonds

About 3,18-dimethyl-2,5-diaza-18-azonia-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-3,5,8,10,12(20),14(19),15,17-octaene

3,18-dimethyl-2,5-diaza-18-azonia-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-3,5,8,10,12(20),14(19),15,17-octaene (PubChem CID 157158154) has the molecular formula C18H17BN3+ and a molecular weight of 286.17 g/mol. Its IUPAC name is 3,18-dimethyl-2,5-diaza-18-azonia-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-3,5,8,10,12(20),14(19),15,17-octaene.

Molecular Properties

Compound Name3,18-dimethyl-2,5-diaza-18-azonia-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-3,5,8,10,12(20),14(19),15,17-octaene
PubChem CID157158154
Molecular FormulaC18H17BN3+
Molecular Weight286.17 g/mol
Exact Mass286.15
IUPAC Name3,18-dimethyl-2,5-diaza-18-azonia-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-3,5,8,10,12(20),14(19),15,17-octaene
SMILESCc1cnc2n1B1c3c(cccc3C2)Cc2ccc[n+](C)c21
InChIInChI=1S/C18H17BN3/c1-12-11-20-16-10-14-6-3-5-13-9-15-7-4-8-21(2)18(15)19(17(13)14)22(12)16/h3-8,11H,9-10H2,1-2H3/q+1
InChIKeyVVCAEFXQVJIMLF-UHFFFAOYSA-N
XLogP0.48
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,18-dimethyl-2,5-diaza-18-azonia-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-3,5,8,10,12(20),14(19),15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,18-dimethyl-2,5-diaza-18-azonia-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-3,5,8,10,12(20),14(19),15,17-octaene?
The IUPAC name of 3,18-dimethyl-2,5-diaza-18-azonia-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-3,5,8,10,12(20),14(19),15,17-octaene (CID 157158154) is 3,18-dimethyl-2,5-diaza-18-azonia-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-3,5,8,10,12(20),14(19),15,17-octaene.
What is the SMILES notation for 3,18-dimethyl-2,5-diaza-18-azonia-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-3,5,8,10,12(20),14(19),15,17-octaene?
The canonical SMILES for 3,18-dimethyl-2,5-diaza-18-azonia-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-3,5,8,10,12(20),14(19),15,17-octaene is Cc1cnc2n1B1c3c(cccc3C2)Cc2ccc[n+](C)c21.
What is the InChIKey of 3,18-dimethyl-2,5-diaza-18-azonia-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-3,5,8,10,12(20),14(19),15,17-octaene?
The InChIKey is VVCAEFXQVJIMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BN3/c1-12-11-20-16-10-14-6-3-5-13-9-15-7-4-8-21(2)18(15)19(17(13)14)22(12)16/h3-8,11H,9-10H2,1-2H3/q+1.
What are the key properties of 3,18-dimethyl-2,5-diaza-18-azonia-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-3,5,8,10,12(20),14(19),15,17-octaene?
3,18-dimethyl-2,5-diaza-18-azonia-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-3,5,8,10,12(20),14(19),15,17-octaene has a molecular weight of 286.17 g/mol, XLogP of 0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,18-dimethyl-2,5-diaza-18-azonia-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-3,5,8,10,12(20),14(19),15,17-octaene is sourced from PubChem (CID 157158154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).