(E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enethioamide

C26H36ClN3O2S3Si — CID 154614929

About (E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enethioamide

(E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enethioamide (PubChem CID 154614929) has the molecular formula C26H36ClN3O2S3Si and a molecular weight of 582.33 g/mol. Its IUPAC name is (E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enethioamide.

Molecular Properties

• Compound Name: (E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enethioamide
• PubChem CID: 154614929
• Molecular Formula: C26H36ClN3O2S3Si
• Molecular Weight: 582.33 g/mol
• Exact Mass: 581.14
• IUPAC Name: (E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enethioamide
• SMILES: CN(C)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=S)NCCOCCOCCCCCCCl)cc1[Si]2(C)C
• InChI: InChI=1S/C26H36ClN3O2S3Si/c1-30(2)23-17-22-25(35-23)24-21(36(22,3)4)16-20(34-24)15-19(18-28)26(33)29-10-12-32-14-13-31-11-8-6-5-7-9-27/h15-17H,5-14H2,1-4H3,(H,29,33)/b19-15+
• InChIKey: QXVSYAMTDPNRFN-XDJHFCHBSA-N
• XLogP: 5.33
• TPSA: 57.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.33
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enethioamide?

The IUPAC name of (E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enethioamide (CID 154614929) is (E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enethioamide.

What is the SMILES notation for (E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enethioamide?

The canonical SMILES for (E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enethioamide is CN(C)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=S)NCCOCCOCCCCCCCl)cc1[Si]2(C)C.

What is the InChIKey of (E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enethioamide?

The InChIKey is QXVSYAMTDPNRFN-XDJHFCHBSA-N. The full InChI is InChI=1S/C26H36ClN3O2S3Si/c1-30(2)23-17-22-25(35-23)24-21(36(22,3)4)16-20(34-24)15-19(18-28)26(33)29-10-12-32-14-13-31-11-8-6-5-7-9-27/h15-17H,5-14H2,1-4H3,(H,29,33)/b19-15+.

What are the key properties of (E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enethioamide?

(E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enethioamide has a molecular weight of 582.33 g/mol, XLogP of 5.33, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enethioamide is sourced from PubChem (CID 154614929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).