1,3-diaza-12,16-diazoniaheptacyclo[16.6.1.13,6.02,12.02,16.022,25.010,26]hexacosa-4,6(26),7,9,11,16,18,20,22(25),23-decaene

C22H18N4+2 — CID 20783920

IUPAC1,3-diaza-12,16-diazoniaheptacyclo[16.6.1.13,6.02,12.02,16.022,25.010,26]hexacosa-4,6(26),7,9,11,16,18,20,22(25),23-decaene
SMILESC1=[N+]2CCC[N+]3=Cc4cccc5ccn(c45)C23n2ccc3cccc1c32
InChIInChI=1S/C22H18N4/c1-4-16-8-12-25-20(16)18(6-1)14-23-10-3-11-24-15-19-7-2-5-17-9-13-26(21(17)19)22(23,24)25/h1-2,4-9,12-15H,3,10-11H2/q+2
InChIKeyWDRMBAGZMFAWFV-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.01
Rot. Bonds

About 1,3-diaza-12,16-diazoniaheptacyclo[16.6.1.13,6.02,12.02,16.022,25.010,26]hexacosa-4,6(26),7,9,11,16,18,20,22(25),23-decaene

1,3-diaza-12,16-diazoniaheptacyclo[16.6.1.13,6.02,12.02,16.022,25.010,26]hexacosa-4,6(26),7,9,11,16,18,20,22(25),23-decaene (PubChem CID 20783920) has the molecular formula C22H18N4+2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1,3-diaza-12,16-diazoniaheptacyclo[16.6.1.13,6.02,12.02,16.022,25.010,26]hexacosa-4,6(26),7,9,11,16,18,20,22(25),23-decaene.

Molecular Properties

Compound Name1,3-diaza-12,16-diazoniaheptacyclo[16.6.1.13,6.02,12.02,16.022,25.010,26]hexacosa-4,6(26),7,9,11,16,18,20,22(25),23-decaene
PubChem CID20783920
Molecular FormulaC22H18N4+2
Molecular Weight338.41 g/mol
Exact Mass338.15
IUPAC Name1,3-diaza-12,16-diazoniaheptacyclo[16.6.1.13,6.02,12.02,16.022,25.010,26]hexacosa-4,6(26),7,9,11,16,18,20,22(25),23-decaene
SMILESC1=[N+]2CCC[N+]3=Cc4cccc5ccn(c45)C23n2ccc3cccc1c32
InChIInChI=1S/C22H18N4/c1-4-16-8-12-25-20(16)18(6-1)14-23-10-3-11-24-15-19-7-2-5-17-9-13-26(21(17)19)22(23,24)25/h1-2,4-9,12-15H,3,10-11H2/q+2
InChIKeyWDRMBAGZMFAWFV-UHFFFAOYSA-N
XLogP3.01
TPSA15.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,3-diaza-12,16-diazoniaheptacyclo[16.6.1.13,6.02,12.02,16.022,25.010,26]hexacosa-4,6(26),7,9,11,16,18,20,22(25),23-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-diaza-12,16-diazoniaheptacyclo[16.6.1.13,6.02,12.02,16.022,25.010,26]hexacosa-4,6(26),7,9,11,16,18,20,22(25),23-decaene?
The IUPAC name of 1,3-diaza-12,16-diazoniaheptacyclo[16.6.1.13,6.02,12.02,16.022,25.010,26]hexacosa-4,6(26),7,9,11,16,18,20,22(25),23-decaene (CID 20783920) is 1,3-diaza-12,16-diazoniaheptacyclo[16.6.1.13,6.02,12.02,16.022,25.010,26]hexacosa-4,6(26),7,9,11,16,18,20,22(25),23-decaene.
What is the SMILES notation for 1,3-diaza-12,16-diazoniaheptacyclo[16.6.1.13,6.02,12.02,16.022,25.010,26]hexacosa-4,6(26),7,9,11,16,18,20,22(25),23-decaene?
The canonical SMILES for 1,3-diaza-12,16-diazoniaheptacyclo[16.6.1.13,6.02,12.02,16.022,25.010,26]hexacosa-4,6(26),7,9,11,16,18,20,22(25),23-decaene is C1=[N+]2CCC[N+]3=Cc4cccc5ccn(c45)C23n2ccc3cccc1c32.
What is the InChIKey of 1,3-diaza-12,16-diazoniaheptacyclo[16.6.1.13,6.02,12.02,16.022,25.010,26]hexacosa-4,6(26),7,9,11,16,18,20,22(25),23-decaene?
The InChIKey is WDRMBAGZMFAWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4/c1-4-16-8-12-25-20(16)18(6-1)14-23-10-3-11-24-15-19-7-2-5-17-9-13-26(21(17)19)22(23,24)25/h1-2,4-9,12-15H,3,10-11H2/q+2.
What are the key properties of 1,3-diaza-12,16-diazoniaheptacyclo[16.6.1.13,6.02,12.02,16.022,25.010,26]hexacosa-4,6(26),7,9,11,16,18,20,22(25),23-decaene?
1,3-diaza-12,16-diazoniaheptacyclo[16.6.1.13,6.02,12.02,16.022,25.010,26]hexacosa-4,6(26),7,9,11,16,18,20,22(25),23-decaene has a molecular weight of 338.41 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diaza-12,16-diazoniaheptacyclo[16.6.1.13,6.02,12.02,16.022,25.010,26]hexacosa-4,6(26),7,9,11,16,18,20,22(25),23-decaene is sourced from PubChem (CID 20783920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).