1,6-diazoniatricyclo[19.3.1.16,10]hexacosa-1(24),6,8,10(26),21(25),22-hexaen-11,19-diyne

C24H28N2+2 — CID 44580662

IUPAC1,6-diazoniatricyclo[19.3.1.16,10]hexacosa-1(24),6,8,10(26),21(25),22-hexaen-11,19-diyne
SMILESC1#Cc2ccc[n+](c2)CCCC[n+]2cccc(c2)C#CCCCCCC1
InChIInChI=1S/C24H28N2/c1-2-4-6-8-14-24-16-12-20-26(22-24)18-10-9-17-25-19-11-15-23(21-25)13-7-5-3-1/h11-12,15-16,19-22H,1-6,9-10,17-18H2/q+2
InChIKeyDNGBQOCOKXCDOY-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.80
Rot. Bonds

About 1,6-diazoniatricyclo[19.3.1.16,10]hexacosa-1(24),6,8,10(26),21(25),22-hexaen-11,19-diyne

1,6-diazoniatricyclo[19.3.1.16,10]hexacosa-1(24),6,8,10(26),21(25),22-hexaen-11,19-diyne (PubChem CID 44580662) has the molecular formula C24H28N2+2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 1,6-diazoniatricyclo[19.3.1.16,10]hexacosa-1(24),6,8,10(26),21(25),22-hexaen-11,19-diyne.

Molecular Properties

Compound Name1,6-diazoniatricyclo[19.3.1.16,10]hexacosa-1(24),6,8,10(26),21(25),22-hexaen-11,19-diyne
PubChem CID44580662
Molecular FormulaC24H28N2+2
Molecular Weight344.50 g/mol
Exact Mass344.22
IUPAC Name1,6-diazoniatricyclo[19.3.1.16,10]hexacosa-1(24),6,8,10(26),21(25),22-hexaen-11,19-diyne
SMILESC1#Cc2ccc[n+](c2)CCCC[n+]2cccc(c2)C#CCCCCCC1
InChIInChI=1S/C24H28N2/c1-2-4-6-8-14-24-16-12-20-26(22-24)18-10-9-17-25-19-11-15-23(21-25)13-7-5-3-1/h11-12,15-16,19-22H,1-6,9-10,17-18H2/q+2
InChIKeyDNGBQOCOKXCDOY-UHFFFAOYSA-N
XLogP3.80
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,6-diazoniatricyclo[19.3.1.16,10]hexacosa-1(24),6,8,10(26),21(25),22-hexaen-11,19-diyne?
The IUPAC name of 1,6-diazoniatricyclo[19.3.1.16,10]hexacosa-1(24),6,8,10(26),21(25),22-hexaen-11,19-diyne (CID 44580662) is 1,6-diazoniatricyclo[19.3.1.16,10]hexacosa-1(24),6,8,10(26),21(25),22-hexaen-11,19-diyne.
What is the SMILES notation for 1,6-diazoniatricyclo[19.3.1.16,10]hexacosa-1(24),6,8,10(26),21(25),22-hexaen-11,19-diyne?
The canonical SMILES for 1,6-diazoniatricyclo[19.3.1.16,10]hexacosa-1(24),6,8,10(26),21(25),22-hexaen-11,19-diyne is C1#Cc2ccc[n+](c2)CCCC[n+]2cccc(c2)C#CCCCCCC1.
What is the InChIKey of 1,6-diazoniatricyclo[19.3.1.16,10]hexacosa-1(24),6,8,10(26),21(25),22-hexaen-11,19-diyne?
The InChIKey is DNGBQOCOKXCDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2/c1-2-4-6-8-14-24-16-12-20-26(22-24)18-10-9-17-25-19-11-15-23(21-25)13-7-5-3-1/h11-12,15-16,19-22H,1-6,9-10,17-18H2/q+2.
What are the key properties of 1,6-diazoniatricyclo[19.3.1.16,10]hexacosa-1(24),6,8,10(26),21(25),22-hexaen-11,19-diyne?
1,6-diazoniatricyclo[19.3.1.16,10]hexacosa-1(24),6,8,10(26),21(25),22-hexaen-11,19-diyne has a molecular weight of 344.50 g/mol, XLogP of 3.80, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diazoniatricyclo[19.3.1.16,10]hexacosa-1(24),6,8,10(26),21(25),22-hexaen-11,19-diyne is sourced from PubChem (CID 44580662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).