7-(7-ethylundecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C21H31NS2 — CID 175356385

IUPAC7-(7-ethylundecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCC(CC)CCCCCCn1c2ccsc2c2sccc21
InChIInChI=1S/C21H31NS2/c1-3-5-10-17(4-2)11-8-6-7-9-14-22-18-12-15-23-20(18)21-19(22)13-16-24-21/h12-13,15-17H,3-11,14H2,1-2H3
InChIKeyPNYDQVPXCCJOSY-UHFFFAOYSA-N
MW361.62 g/mol
LogP8.08
Rot. Bonds11

About 7-(7-ethylundecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

7-(7-ethylundecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 175356385) has the molecular formula C21H31NS2 and a molecular weight of 361.62 g/mol. Its IUPAC name is 7-(7-ethylundecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name7-(7-ethylundecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID175356385
Molecular FormulaC21H31NS2
Molecular Weight361.62 g/mol
Exact Mass361.19
IUPAC Name7-(7-ethylundecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCC(CC)CCCCCCn1c2ccsc2c2sccc21
InChIInChI=1S/C21H31NS2/c1-3-5-10-17(4-2)11-8-6-7-9-14-22-18-12-15-23-20(18)21-19(22)13-16-24-21/h12-13,15-17H,3-11,14H2,1-2H3
InChIKeyPNYDQVPXCCJOSY-UHFFFAOYSA-N
XLogP8.08
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.62
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(2-decyltetradecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 102167313
3,13-dihexyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene
CID 102226094
3,6,26,29-tetrahexyl-10,13,16,19,22-pentathia-3,6,26,29-tetrazanonacyclo[15.12.0.02,15.04,14.05,12.07,11.018,28.020,27.021,25]nonacosa-1(17),2(15),4(14),5(12),7(11),8,18(28),20(27),21(25),23-decaene
CID 122215225
10,13,16-trihexyl-3,6,20,23-tetrathia-10,13,16-triazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene
CID 122215226
4-methoxy-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 176800594
7-heptadecan-9-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 67247093
7-(2-ethylhexyl)-4-[2-[10-[2-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethynyl]anthracen-9-yl]ethynyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 102343564
6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-ethylhexyl)hexanamide
CID 15987960
4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole
CID 86328373
12-ethylhentriacontane
CID 91805956
15-ethyltetratriacontane
CID 23358557
7-ethyltetracosane
CID 22223872

Frequently Asked Questions

What is the IUPAC name of 7-(7-ethylundecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 7-(7-ethylundecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 175356385) is 7-(7-ethylundecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 7-(7-ethylundecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 7-(7-ethylundecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCC(CC)CCCCCCn1c2ccsc2c2sccc21.
What is the InChIKey of 7-(7-ethylundecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is PNYDQVPXCCJOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NS2/c1-3-5-10-17(4-2)11-8-6-7-9-14-22-18-12-15-23-20(18)21-19(22)13-16-24-21/h12-13,15-17H,3-11,14H2,1-2H3.
What are the key properties of 7-(7-ethylundecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
7-(7-ethylundecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 361.62 g/mol, XLogP of 8.08, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-ethylundecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 175356385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).