16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol chloride

C27H22ClNO — CID 15281331

IUPAC16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol chloride
SMILESOc1cccc2c1C1c3cccc[n+]3C2CC1(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C27H21NO.ClH/c29-24-16-9-14-21-23-18-27(19-10-3-1-4-11-19,20-12-5-2-6-13-20)26(25(21)24)22-15-7-8-17-28(22)23;/h1-17,23,26H,18H2;1H
InChIKeyFEZDAALRMVQYAN-UHFFFAOYSA-N
MW411.93 g/mol
LogP2.11
Rot. Bonds2

About 16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol chloride

16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol chloride (PubChem CID 15281331) has the molecular formula C27H22ClNO and a molecular weight of 411.93 g/mol. Its IUPAC name is 16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol chloride.

Molecular Properties

Compound Name16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol chloride
PubChem CID15281331
Molecular FormulaC27H22ClNO
Molecular Weight411.93 g/mol
Exact Mass411.14
IUPAC Name16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol chloride
SMILESOc1cccc2c1C1c3cccc[n+]3C2CC1(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C27H21NO.ClH/c29-24-16-9-14-21-23-18-27(19-10-3-1-4-11-19,20-12-5-2-6-13-20)26(25(21)24)22-15-7-8-17-28(22)23;/h1-17,23,26H,18H2;1H
InChIKeyFEZDAALRMVQYAN-UHFFFAOYSA-N
XLogP2.11
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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(14),10,12-hexaen-10-ol chloride?
The IUPAC name of 16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol chloride (CID 15281331) is 16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol chloride.
What is the SMILES notation for 16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol chloride?
The canonical SMILES for 16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol chloride is Oc1cccc2c1C1c3cccc[n+]3C2CC1(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of 16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol chloride?
The InChIKey is FEZDAALRMVQYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO.ClH/c29-24-16-9-14-21-23-18-27(19-10-3-1-4-11-19,20-12-5-2-6-13-20)26(25(21)24)22-15-7-8-17-28(22)23;/h1-17,23,26H,18H2;1H.
What are the key properties of 16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol chloride?
16,16-diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol chloride has a molecular weight of 411.93 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 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(14),10,12-hexaen-10-ol chloride is sourced from PubChem (CID 15281331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).