(E)-11-(dimethylamino)-10-dodecylsulfanylcarbothioylsulfanyl-2,2,5-trimethyl-11-oxo-8-phenylundec-4-enoic acid

C35H57NO3S3 — CID 118682870

IUPAC(E)-11-(dimethylamino)-10-dodecylsulfanylcarbothioylsulfanyl-2,2,5-trimethyl-11-oxo-8-phenylundec-4-enoic acid
SMILESCCCCCCCCCCCCSC(=S)SC(CC(CC/C(C)=C/CC(C)(C)C(=O)O)c1ccccc1)C(=O)N(C)C
InChIInChI=1S/C35H57NO3S3/c1-7-8-9-10-11-12-13-14-15-19-26-41-34(40)42-31(32(37)36(5)6)27-30(29-20-17-16-18-21-29)23-22-28(2)24-25-35(3,4)33(38)39/h16-18,20-21,24,30-31H,7-15,19,22-23,25-27H2,1-6H3,(H,38,39)/b28-24+
InChIKeyMOLSIGMFQDCVLP-ZZIIXHQDSA-N
MW636.05 g/mol
LogP10.52
Rot. Bonds22

About (E)-11-(dimethylamino)-10-dodecylsulfanylcarbothioylsulfanyl-2,2,5-trimethyl-11-oxo-8-phenylundec-4-enoic acid

(E)-11-(dimethylamino)-10-dodecylsulfanylcarbothioylsulfanyl-2,2,5-trimethyl-11-oxo-8-phenylundec-4-enoic acid (PubChem CID 118682870) has the molecular formula C35H57NO3S3 and a molecular weight of 636.05 g/mol. Its IUPAC name is (E)-11-(dimethylamino)-10-dodecylsulfanylcarbothioylsulfanyl-2,2,5-trimethyl-11-oxo-8-phenylundec-4-enoic acid.

Molecular Properties

Compound Name(E)-11-(dimethylamino)-10-dodecylsulfanylcarbothioylsulfanyl-2,2,5-trimethyl-11-oxo-8-phenylundec-4-enoic acid
PubChem CID118682870
Molecular FormulaC35H57NO3S3
Molecular Weight636.05 g/mol
Exact Mass635.35
IUPAC Name(E)-11-(dimethylamino)-10-dodecylsulfanylcarbothioylsulfanyl-2,2,5-trimethyl-11-oxo-8-phenylundec-4-enoic acid
SMILESCCCCCCCCCCCCSC(=S)SC(CC(CC/C(C)=C/CC(C)(C)C(=O)O)c1ccccc1)C(=O)N(C)C
InChIInChI=1S/C35H57NO3S3/c1-7-8-9-10-11-12-13-14-15-19-26-41-34(40)42-31(32(37)36(5)6)27-30(29-20-17-16-18-21-29)23-22-28(2)24-25-35(3,4)33(38)39/h16-18,20-21,24,30-31H,7-15,19,22-23,25-27H2,1-6H3,(H,38,39)/b28-24+
InChIKeyMOLSIGMFQDCVLP-ZZIIXHQDSA-N
XLogP10.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.05
LogP ≤ 510.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-11-(dimethylamino)-10-dodecylsulfanylcarbothioylsulfanyl-2,2,5-trimethyl-11-oxo-8-phenylundec-4-enoic acid with MolForge

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Related Compounds

butylsulfanyl(1-phenylethylsulfanyl)methanethione
CID 87857320
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CID 140663442
4-phenyldodecanoic acid
CID 67722235
11-phenyloctadecanoic acid
CID 101320092
6-phenyloctadecanoic acid
CID 56981512
(1-pentyl-3-phenylheptyl)benzene
CID 154153436
S-dodecyl (3S)-5-oxo-3,5-diphenylpentanethioate
CID 11974271
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
barium(2+);bis(7-phenyloctadecanoate)
CID 101320086
2-hydroxy-6-phenylundecan-3-one
CID 139924429
octan-3-ylbenzene
CID 519547

Frequently Asked Questions

What is the IUPAC name of (E)-11-(dimethylamino)-10-dodecylsulfanylcarbothioylsulfanyl-2,2,5-trimethyl-11-oxo-8-phenylundec-4-enoic acid?
The IUPAC name of (E)-11-(dimethylamino)-10-dodecylsulfanylcarbothioylsulfanyl-2,2,5-trimethyl-11-oxo-8-phenylundec-4-enoic acid (CID 118682870) is (E)-11-(dimethylamino)-10-dodecylsulfanylcarbothioylsulfanyl-2,2,5-trimethyl-11-oxo-8-phenylundec-4-enoic acid.
What is the SMILES notation for (E)-11-(dimethylamino)-10-dodecylsulfanylcarbothioylsulfanyl-2,2,5-trimethyl-11-oxo-8-phenylundec-4-enoic acid?
The canonical SMILES for (E)-11-(dimethylamino)-10-dodecylsulfanylcarbothioylsulfanyl-2,2,5-trimethyl-11-oxo-8-phenylundec-4-enoic acid is CCCCCCCCCCCCSC(=S)SC(CC(CC/C(C)=C/CC(C)(C)C(=O)O)c1ccccc1)C(=O)N(C)C.
What is the InChIKey of (E)-11-(dimethylamino)-10-dodecylsulfanylcarbothioylsulfanyl-2,2,5-trimethyl-11-oxo-8-phenylundec-4-enoic acid?
The InChIKey is MOLSIGMFQDCVLP-ZZIIXHQDSA-N. The full InChI is InChI=1S/C35H57NO3S3/c1-7-8-9-10-11-12-13-14-15-19-26-41-34(40)42-31(32(37)36(5)6)27-30(29-20-17-16-18-21-29)23-22-28(2)24-25-35(3,4)33(38)39/h16-18,20-21,24,30-31H,7-15,19,22-23,25-27H2,1-6H3,(H,38,39)/b28-24+.
What are the key properties of (E)-11-(dimethylamino)-10-dodecylsulfanylcarbothioylsulfanyl-2,2,5-trimethyl-11-oxo-8-phenylundec-4-enoic acid?
(E)-11-(dimethylamino)-10-dodecylsulfanylcarbothioylsulfanyl-2,2,5-trimethyl-11-oxo-8-phenylundec-4-enoic acid has a molecular weight of 636.05 g/mol, XLogP of 10.52, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-11-(dimethylamino)-10-dodecylsulfanylcarbothioylsulfanyl-2,2,5-trimethyl-11-oxo-8-phenylundec-4-enoic acid is sourced from PubChem (CID 118682870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).