[(E)-(5-chloro-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate

C17H13ClN2O4S — CID 10669517

IUPAC[(E)-(5-chloro-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate
SMILESO=S(=O)(O)O/N=C1\CCn2c(-c3ccccc3)cc3c(Cl)ccc1c32
InChIInChI=1S/C17H13ClN2O4S/c18-14-7-6-12-15(19-24-25(21,22)23)8-9-20-16(10-13(14)17(12)20)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,21,22,23)/b19-15+
InChIKeyQUBCRPMTOIBMFI-XDJHFCHBSA-N
MW376.82 g/mol
LogP3.89
Rot. Bonds3

About [(E)-(5-chloro-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate

[(E)-(5-chloro-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate (PubChem CID 10669517) has the molecular formula C17H13ClN2O4S and a molecular weight of 376.82 g/mol. Its IUPAC name is [(E)-(5-chloro-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate.

Molecular Properties

Compound Name[(E)-(5-chloro-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate
PubChem CID10669517
Molecular FormulaC17H13ClN2O4S
Molecular Weight376.82 g/mol
Exact Mass376.03
IUPAC Name[(E)-(5-chloro-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate
SMILESO=S(=O)(O)O/N=C1\CCn2c(-c3ccccc3)cc3c(Cl)ccc1c32
InChIInChI=1S/C17H13ClN2O4S/c18-14-7-6-12-15(19-24-25(21,22)23)8-9-20-16(10-13(14)17(12)20)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,21,22,23)/b19-15+
InChIKeyQUBCRPMTOIBMFI-XDJHFCHBSA-N
XLogP3.89
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(5-chloro-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate?
The IUPAC name of [(E)-(5-chloro-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate (CID 10669517) is [(E)-(5-chloro-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate.
What is the SMILES notation for [(E)-(5-chloro-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate?
The canonical SMILES for [(E)-(5-chloro-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate is O=S(=O)(O)O/N=C1\CCn2c(-c3ccccc3)cc3c(Cl)ccc1c32.
What is the InChIKey of [(E)-(5-chloro-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate?
The InChIKey is QUBCRPMTOIBMFI-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H13ClN2O4S/c18-14-7-6-12-15(19-24-25(21,22)23)8-9-20-16(10-13(14)17(12)20)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,21,22,23)/b19-15+.
What are the key properties of [(E)-(5-chloro-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate?
[(E)-(5-chloro-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate has a molecular weight of 376.82 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-chloro-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate is sourced from PubChem (CID 10669517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).