(E)-3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-1-morpholin-4-ylprop-2-en-1-one iodide

C28H26IN3O2 — CID 10187947

IUPAC(E)-3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-1-morpholin-4-ylprop-2-en-1-one iodide
SMILESCN1c2ccccc2-c2c3c1cccc3c1cc(/C=C/C(=O)N3CCOCC3)ccc1[n+]2C.[I-]
InChIInChI=1S/C28H26N3O2.HI/c1-29-23-8-4-3-6-21(23)28-27-20(7-5-9-25(27)29)22-18-19(10-12-24(22)30(28)2)11-13-26(32)31-14-16-33-17-15-31;/h3-13,18H,14-17H2,1-2H3;1H/q+1;/p-1/b13-11+;
InChIKeyVAELHQMDQRBTKH-BNSHTTSQSA-M
MW563.44 g/mol
LogP1.44
Rot. Bonds2

About (E)-3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-1-morpholin-4-ylprop-2-en-1-one iodide

(E)-3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-1-morpholin-4-ylprop-2-en-1-one iodide (PubChem CID 10187947) has the molecular formula C28H26IN3O2 and a molecular weight of 563.44 g/mol. Its IUPAC name is (E)-3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-1-morpholin-4-ylprop-2-en-1-one iodide.

Molecular Properties

Compound Name(E)-3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-1-morpholin-4-ylprop-2-en-1-one iodide
PubChem CID10187947
Molecular FormulaC28H26IN3O2
Molecular Weight563.44 g/mol
Exact Mass563.11
IUPAC Name(E)-3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-1-morpholin-4-ylprop-2-en-1-one iodide
SMILESCN1c2ccccc2-c2c3c1cccc3c1cc(/C=C/C(=O)N3CCOCC3)ccc1[n+]2C.[I-]
InChIInChI=1S/C28H26N3O2.HI/c1-29-23-8-4-3-6-21(23)28-27-20(7-5-9-25(27)29)22-18-19(10-12-24(22)30(28)2)11-13-26(32)31-14-16-33-17-15-31;/h3-13,18H,14-17H2,1-2H3;1H/q+1;/p-1/b13-11+;
InChIKeyVAELHQMDQRBTKH-BNSHTTSQSA-M
XLogP1.44
TPSA36.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.44
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (E)-3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-1-morpholin-4-ylprop-2-en-1-one iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-1-morpholin-4-ylprop-2-en-1-one iodide?
The IUPAC name of (E)-3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-1-morpholin-4-ylprop-2-en-1-one iodide (CID 10187947) is (E)-3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-1-morpholin-4-ylprop-2-en-1-one iodide.
What is the SMILES notation for (E)-3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-1-morpholin-4-ylprop-2-en-1-one iodide?
The canonical SMILES for (E)-3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-1-morpholin-4-ylprop-2-en-1-one iodide is CN1c2ccccc2-c2c3c1cccc3c1cc(/C=C/C(=O)N3CCOCC3)ccc1[n+]2C.[I-].
What is the InChIKey of (E)-3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-1-morpholin-4-ylprop-2-en-1-one iodide?
The InChIKey is VAELHQMDQRBTKH-BNSHTTSQSA-M. The full InChI is InChI=1S/C28H26N3O2.HI/c1-29-23-8-4-3-6-21(23)28-27-20(7-5-9-25(27)29)22-18-19(10-12-24(22)30(28)2)11-13-26(32)31-14-16-33-17-15-31;/h3-13,18H,14-17H2,1-2H3;1H/q+1;/p-1/b13-11+;.
What are the key properties of (E)-3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-1-morpholin-4-ylprop-2-en-1-one iodide?
(E)-3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-1-morpholin-4-ylprop-2-en-1-one iodide has a molecular weight of 563.44 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-1-morpholin-4-ylprop-2-en-1-one iodide is sourced from PubChem (CID 10187947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).