8-(2-decyltetradecyl)-4,11-dimethyl-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide

C34H57NO2S3 — CID 121360332

IUPAC8-(2-decyltetradecyl)-4,11-dimethyl-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1c2cc(C)sc2-c2sc(C)cc2S1(=O)=O
InChIInChI=1S/C34H57NO2S3/c1-5-7-9-11-13-15-16-18-20-22-24-30(23-21-19-17-14-12-10-8-6-2)27-35-31-25-28(3)38-33(31)34-32(40(35,36)37)26-29(4)39-34/h25-26,30H,5-24,27H2,1-4H3
InChIKeyDXKWWXGEYCHNNY-UHFFFAOYSA-N
MW608.04 g/mol
LogP12.06
Rot. Bonds22

About 8-(2-decyltetradecyl)-4,11-dimethyl-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide

8-(2-decyltetradecyl)-4,11-dimethyl-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide (PubChem CID 121360332) has the molecular formula C34H57NO2S3 and a molecular weight of 608.04 g/mol. Its IUPAC name is 8-(2-decyltetradecyl)-4,11-dimethyl-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide.

Molecular Properties

Compound Name8-(2-decyltetradecyl)-4,11-dimethyl-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide
PubChem CID121360332
Molecular FormulaC34H57NO2S3
Molecular Weight608.04 g/mol
Exact Mass607.36
IUPAC Name8-(2-decyltetradecyl)-4,11-dimethyl-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1c2cc(C)sc2-c2sc(C)cc2S1(=O)=O
InChIInChI=1S/C34H57NO2S3/c1-5-7-9-11-13-15-16-18-20-22-24-30(23-21-19-17-14-12-10-8-6-2)27-35-31-25-28(3)38-33(31)34-32(40(35,36)37)26-29(4)39-34/h25-26,30H,5-24,27H2,1-4H3
InChIKeyDXKWWXGEYCHNNY-UHFFFAOYSA-N
XLogP12.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.04
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-(2-decyltetradecyl)-4,11-dimethyl-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide with MolForge

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Related Compounds

4-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-11-methyl-8-(2-tetradecyloctadecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide
CID 121356612
2-(4,11-ditert-butyl-7,7-dioxo-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-yl)ethyl-dimethyl-trimethylsilyloxysilane;4,11-ditert-butyl-8-(2-hexyldecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide
CID 158885345
7-(2-butyloctyl)-4,10-dimethyl-7-pentyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 123407748
4-methyl-7-(2-octyldecyl)-10-prop-1-enyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 77386230
(6E)-4-(2-hexyldecyl)-6-[4-(2-hexyldecyl)-5-oxo-2-trimethylstannylthieno[3,2-b]pyrrol-6-ylidene]-2-trimethylstannylthieno[3,2-b]pyrrol-5-one
CID 162717852
7-(2-hexyloctyl)-4,11-di(propan-2-yl)spiro[3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,9'-fluorene]
CID 166511297
2-(2-decyltetradecyl)-4-methyl-7-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)isoindole-1,3-dione
CID 59523056
4,7-bis(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 153316340
1-(2,5-dimethylthiophen-3-yl)nonan-1-ol
CID 65149747
1-(2,5-dimethylthiophen-3-yl)dodecan-1-ol
CID 65428689
1-(5-methylthiophen-2-yl)octan-1-amine
CID 43125261
7-(4-heptylphenyl)-7-(2-hexyldecyl)-4,10-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 123313827

Frequently Asked Questions

What is the IUPAC name of 8-(2-decyltetradecyl)-4,11-dimethyl-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide?
The IUPAC name of 8-(2-decyltetradecyl)-4,11-dimethyl-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide (CID 121360332) is 8-(2-decyltetradecyl)-4,11-dimethyl-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide.
What is the SMILES notation for 8-(2-decyltetradecyl)-4,11-dimethyl-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide?
The canonical SMILES for 8-(2-decyltetradecyl)-4,11-dimethyl-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide is CCCCCCCCCCCCC(CCCCCCCCCC)CN1c2cc(C)sc2-c2sc(C)cc2S1(=O)=O.
What is the InChIKey of 8-(2-decyltetradecyl)-4,11-dimethyl-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide?
The InChIKey is DXKWWXGEYCHNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H57NO2S3/c1-5-7-9-11-13-15-16-18-20-22-24-30(23-21-19-17-14-12-10-8-6-2)27-35-31-25-28(3)38-33(31)34-32(40(35,36)37)26-29(4)39-34/h25-26,30H,5-24,27H2,1-4H3.
What are the key properties of 8-(2-decyltetradecyl)-4,11-dimethyl-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide?
8-(2-decyltetradecyl)-4,11-dimethyl-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide has a molecular weight of 608.04 g/mol, XLogP of 12.06, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-decyltetradecyl)-4,11-dimethyl-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide is sourced from PubChem (CID 121360332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).