5-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one iodide

C25H23IN2O2Se — CID 164946814

IUPAC5-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one iodide
SMILESC[n+]1c(/C=C/c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)[se]c2ccccc21.[I-]
InChIInChI=1S/C25H23N2O2Se.HI/c1-26-20-8-2-3-9-21(20)30-22(26)11-10-17-15-18-14-16-6-4-12-27-13-5-7-19(23(16)27)24(18)29-25(17)28;/h2-3,8-11,14-15H,4-7,12-13H2,1H3;1H/q+1;/p-1
InChIKeyAJPBZBCGXLRBHE-UHFFFAOYSA-M
MW589.34 g/mol
LogP0.70
Rot. Bonds2

About 5-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one iodide

5-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one iodide (PubChem CID 164946814) has the molecular formula C25H23IN2O2Se and a molecular weight of 589.34 g/mol. Its IUPAC name is 5-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one iodide.

Molecular Properties

Compound Name5-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one iodide
PubChem CID164946814
Molecular FormulaC25H23IN2O2Se
Molecular Weight589.34 g/mol
Exact Mass590.00
IUPAC Name5-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one iodide
SMILESC[n+]1c(/C=C/c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)[se]c2ccccc21.[I-]
InChIInChI=1S/C25H23N2O2Se.HI/c1-26-20-8-2-3-9-21(20)30-22(26)11-10-17-15-18-14-16-6-4-12-27-13-5-7-19(23(16)27)24(18)29-25(17)28;/h2-3,8-11,14-15H,4-7,12-13H2,1H3;1H/q+1;/p-1
InChIKeyAJPBZBCGXLRBHE-UHFFFAOYSA-M
XLogP0.70
TPSA37.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.34
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one iodide?
The IUPAC name of 5-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one iodide (CID 164946814) is 5-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one iodide.
What is the SMILES notation for 5-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one iodide?
The canonical SMILES for 5-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one iodide is C[n+]1c(/C=C/c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)[se]c2ccccc21.[I-].
What is the InChIKey of 5-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one iodide?
The InChIKey is AJPBZBCGXLRBHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H23N2O2Se.HI/c1-26-20-8-2-3-9-21(20)30-22(26)11-10-17-15-18-14-16-6-4-12-27-13-5-7-19(23(16)27)24(18)29-25(17)28;/h2-3,8-11,14-15H,4-7,12-13H2,1H3;1H/q+1;/p-1.
What are the key properties of 5-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one iodide?
5-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one iodide has a molecular weight of 589.34 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one iodide is sourced from PubChem (CID 164946814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).