16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride

C27H22ClN — CID 15281330

IUPAC16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride
SMILES[Cl-].c1ccc(C2(c3ccccc3)CC3c4ccccc4C2c2cccc[n+]23)cc1
InChIInChI=1S/C27H22N.ClH/c1-3-11-20(12-4-1)27(21-13-5-2-6-14-21)19-25-22-15-7-8-16-23(22)26(27)24-17-9-10-18-28(24)25;/h1-18,25-26H,19H2;1H/q+1;/p-1
InChIKeyYTJOICJXQOXICK-UHFFFAOYSA-M
MW395.93 g/mol
LogP2.40
Rot. Bonds2

About 16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride

16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride (PubChem CID 15281330) has the molecular formula C27H22ClN and a molecular weight of 395.93 g/mol. Its IUPAC name is 16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride.

Molecular Properties

Compound Name16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride
PubChem CID15281330
Molecular FormulaC27H22ClN
Molecular Weight395.93 g/mol
Exact Mass395.14
IUPAC Name16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride
SMILES[Cl-].c1ccc(C2(c3ccccc3)CC3c4ccccc4C2c2cccc[n+]23)cc1
InChIInChI=1S/C27H22N.ClH/c1-3-11-20(12-4-1)27(21-13-5-2-6-14-21)19-25-22-15-7-8-16-23(22)26(27)24-17-9-10-18-28(24)25;/h1-18,25-26H,19H2;1H/q+1;/p-1
InChIKeyYTJOICJXQOXICK-UHFFFAOYSA-M
XLogP2.40
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride?
The IUPAC name of 16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride (CID 15281330) is 16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride.
What is the SMILES notation for 16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride?
The canonical SMILES for 16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride is [Cl-].c1ccc(C2(c3ccccc3)CC3c4ccccc4C2c2cccc[n+]23)cc1.
What is the InChIKey of 16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride?
The InChIKey is YTJOICJXQOXICK-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H22N.ClH/c1-3-11-20(12-4-1)27(21-13-5-2-6-14-21)19-25-22-15-7-8-16-23(22)26(27)24-17-9-10-18-28(24)25;/h1-18,25-26H,19H2;1H/q+1;/p-1.
What are the key properties of 16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride?
16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride has a molecular weight of 395.93 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride is sourced from PubChem (CID 15281330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).