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

C17H23NOS2 — CID 176800594

IUPAC4-methoxy-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCCCn1c2ccsc2c2sc(OC)cc21
InChIInChI=1S/C17H23NOS2/c1-3-4-5-6-7-8-10-18-13-9-11-20-16(13)17-14(18)12-15(19-2)21-17/h9,11-12H,3-8,10H2,1-2H3
InChIKeyHKLJMUMXBVQNON-UHFFFAOYSA-N
MW321.51 g/mol
LogP6.29
Rot. Bonds8

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

4-methoxy-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 176800594) has the molecular formula C17H23NOS2 and a molecular weight of 321.51 g/mol. Its IUPAC name is 4-methoxy-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name4-methoxy-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID176800594
Molecular FormulaC17H23NOS2
Molecular Weight321.51 g/mol
Exact Mass321.12
IUPAC Name4-methoxy-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCCCn1c2ccsc2c2sc(OC)cc21
InChIInChI=1S/C17H23NOS2/c1-3-4-5-6-7-8-10-18-13-9-11-20-16(13)17-14(18)12-15(19-2)21-17/h9,11-12H,3-8,10H2,1-2H3
InChIKeyHKLJMUMXBVQNON-UHFFFAOYSA-N
XLogP6.29
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.51
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
7-octyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 86084961
7-(7-ethylundecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 175356385
7-(2-decyltetradecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 102167313
[2-[4-formyloxy-6-[4-(7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
CID 159715339
7-heptadecan-9-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 67247093
11-octyl-3,7,15,19-tetrathia-11-azapentacyclo[11.6.0.02,9.04,8.014,18]nonadeca-1(13),2(9),4(8),5,14(18),16-hexaene-10,12-dione
CID 130404464
7-octyl-4,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 155887929
10-bromo-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
CID 171455014
11,17-didodecyl-7,8,20,21-tetramethoxy-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene
CID 134962762

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 4-methoxy-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 176800594) is 4-methoxy-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 4-methoxy-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 4-methoxy-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCCCCCn1c2ccsc2c2sc(OC)cc21.
What is the InChIKey of 4-methoxy-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is HKLJMUMXBVQNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS2/c1-3-4-5-6-7-8-10-18-13-9-11-20-16(13)17-14(18)12-15(19-2)21-17/h9,11-12H,3-8,10H2,1-2H3.
What are the key properties of 4-methoxy-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
4-methoxy-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 321.51 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 176800594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).