3,17,23-triaza-6,14-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),4,6(26),8(25),9,11,14(24),15,19,21-decaene

C21H21N5+2 — CID 101205744

IUPAC3,17,23-triaza-6,14-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),4,6(26),8(25),9,11,14(24),15,19,21-decaene
SMILESc1cc2cc(c1)C[n+]1ccn(c1)Cc1cccc(n1)Cn1cc[n+](c1)C2
InChIInChI=1S/C21H21N5/c1-3-18-11-19(4-1)13-24-8-10-26(17-24)15-21-6-2-5-20(22-21)14-25-9-7-23(12-18)16-25/h1-11,16-17H,12-15H2/q+2
InChIKeyMFHCTQZRECUOQY-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.77
Rot. Bonds

About 3,17,23-triaza-6,14-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),4,6(26),8(25),9,11,14(24),15,19,21-decaene

3,17,23-triaza-6,14-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),4,6(26),8(25),9,11,14(24),15,19,21-decaene (PubChem CID 101205744) has the molecular formula C21H21N5+2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 3,17,23-triaza-6,14-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),4,6(26),8(25),9,11,14(24),15,19,21-decaene.

Molecular Properties

Compound Name3,17,23-triaza-6,14-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),4,6(26),8(25),9,11,14(24),15,19,21-decaene
PubChem CID101205744
Molecular FormulaC21H21N5+2
Molecular Weight343.43 g/mol
Exact Mass343.18
IUPAC Name3,17,23-triaza-6,14-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),4,6(26),8(25),9,11,14(24),15,19,21-decaene
SMILESc1cc2cc(c1)C[n+]1ccn(c1)Cc1cccc(n1)Cn1cc[n+](c1)C2
InChIInChI=1S/C21H21N5/c1-3-18-11-19(4-1)13-24-8-10-26(17-24)15-21-6-2-5-20(22-21)14-25-9-7-23(12-18)16-25/h1-11,16-17H,12-15H2/q+2
InChIKeyMFHCTQZRECUOQY-UHFFFAOYSA-N
XLogP1.77
TPSA30.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,17,23-triaza-6,14-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),4,6(26),8(25),9,11,14(24),15,19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,17,23-triaza-6,14-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),4,6(26),8(25),9,11,14(24),15,19,21-decaene?
The IUPAC name of 3,17,23-triaza-6,14-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),4,6(26),8(25),9,11,14(24),15,19,21-decaene (CID 101205744) is 3,17,23-triaza-6,14-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),4,6(26),8(25),9,11,14(24),15,19,21-decaene.
What is the SMILES notation for 3,17,23-triaza-6,14-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),4,6(26),8(25),9,11,14(24),15,19,21-decaene?
The canonical SMILES for 3,17,23-triaza-6,14-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),4,6(26),8(25),9,11,14(24),15,19,21-decaene is c1cc2cc(c1)C[n+]1ccn(c1)Cc1cccc(n1)Cn1cc[n+](c1)C2.
What is the InChIKey of 3,17,23-triaza-6,14-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),4,6(26),8(25),9,11,14(24),15,19,21-decaene?
The InChIKey is MFHCTQZRECUOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5/c1-3-18-11-19(4-1)13-24-8-10-26(17-24)15-21-6-2-5-20(22-21)14-25-9-7-23(12-18)16-25/h1-11,16-17H,12-15H2/q+2.
What are the key properties of 3,17,23-triaza-6,14-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),4,6(26),8(25),9,11,14(24),15,19,21-decaene?
3,17,23-triaza-6,14-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),4,6(26),8(25),9,11,14(24),15,19,21-decaene has a molecular weight of 343.43 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,17,23-triaza-6,14-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),4,6(26),8(25),9,11,14(24),15,19,21-decaene is sourced from PubChem (CID 101205744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).