1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl(phenyl)methanol chloride

C21H23ClN2O — CID 44654830

IUPAC1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl(phenyl)methanol chloride
SMILESOC(c1ccccc1)c1ccc2c(c1)c1c3n2CC[NH2+]C3CCC1.[Cl-]
InChIInChI=1S/C21H22N2O.ClH/c24-21(14-5-2-1-3-6-14)15-9-10-19-17(13-15)16-7-4-8-18-20(16)23(19)12-11-22-18;/h1-3,5-6,9-10,13,18,21-22,24H,4,7-8,11-12H2;1H
InChIKeyUIMYLKVQGQYBPZ-UHFFFAOYSA-N
MW354.88 g/mol
LogP-0.32
Rot. Bonds2

About 1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl(phenyl)methanol chloride

1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl(phenyl)methanol chloride (PubChem CID 44654830) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is 1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl(phenyl)methanol chloride.

Molecular Properties

Compound Name1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl(phenyl)methanol chloride
PubChem CID44654830
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl(phenyl)methanol chloride
SMILESOC(c1ccccc1)c1ccc2c(c1)c1c3n2CC[NH2+]C3CCC1.[Cl-]
InChIInChI=1S/C21H22N2O.ClH/c24-21(14-5-2-1-3-6-14)15-9-10-19-17(13-15)16-7-4-8-18-20(16)23(19)12-11-22-18;/h1-3,5-6,9-10,13,18,21-22,24H,4,7-8,11-12H2;1H
InChIKeyUIMYLKVQGQYBPZ-UHFFFAOYSA-N
XLogP-0.32
TPSA41.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl(phenyl)methanol chloride?
The IUPAC name of 1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl(phenyl)methanol chloride (CID 44654830) is 1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl(phenyl)methanol chloride.
What is the SMILES notation for 1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl(phenyl)methanol chloride?
The canonical SMILES for 1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl(phenyl)methanol chloride is OC(c1ccccc1)c1ccc2c(c1)c1c3n2CC[NH2+]C3CCC1.[Cl-].
What is the InChIKey of 1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl(phenyl)methanol chloride?
The InChIKey is UIMYLKVQGQYBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O.ClH/c24-21(14-5-2-1-3-6-14)15-9-10-19-17(13-15)16-7-4-8-18-20(16)23(19)12-11-22-18;/h1-3,5-6,9-10,13,18,21-22,24H,4,7-8,11-12H2;1H.
What are the key properties of 1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl(phenyl)methanol chloride?
1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl(phenyl)methanol chloride has a molecular weight of 354.88 g/mol, XLogP of -0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl(phenyl)methanol chloride is sourced from PubChem (CID 44654830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).