3,7,11,15-tetramethyl-N-(1-sulfanylethyl)hexadeca-2,6,10,14-tetraenamide

C22H37NOS — CID 57031108

IUPAC3,7,11,15-tetramethyl-N-(1-sulfanylethyl)hexadeca-2,6,10,14-tetraenamide
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC(=O)NC(C)S
InChIInChI=1S/C22H37NOS/c1-17(2)10-7-11-18(3)12-8-13-19(4)14-9-15-20(5)16-22(24)23-21(6)25/h10,12,14,16,21,25H,7-9,11,13,15H2,1-6H3,(H,23,24)
InChIKeyALJIMRFNMDUWQN-UHFFFAOYSA-N
MW363.61 g/mol
LogP6.52
Rot. Bonds11

About 3,7,11,15-tetramethyl-N-(1-sulfanylethyl)hexadeca-2,6,10,14-tetraenamide

3,7,11,15-tetramethyl-N-(1-sulfanylethyl)hexadeca-2,6,10,14-tetraenamide (PubChem CID 57031108) has the molecular formula C22H37NOS and a molecular weight of 363.61 g/mol. Its IUPAC name is 3,7,11,15-tetramethyl-N-(1-sulfanylethyl)hexadeca-2,6,10,14-tetraenamide.

Molecular Properties

Compound Name3,7,11,15-tetramethyl-N-(1-sulfanylethyl)hexadeca-2,6,10,14-tetraenamide
PubChem CID57031108
Molecular FormulaC22H37NOS
Molecular Weight363.61 g/mol
Exact Mass363.26
IUPAC Name3,7,11,15-tetramethyl-N-(1-sulfanylethyl)hexadeca-2,6,10,14-tetraenamide
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC(=O)NC(C)S
InChIInChI=1S/C22H37NOS/c1-17(2)10-7-11-18(3)12-8-13-19(4)14-9-15-20(5)16-22(24)23-21(6)25/h10,12,14,16,21,25H,7-9,11,13,15H2,1-6H3,(H,23,24)
InChIKeyALJIMRFNMDUWQN-UHFFFAOYSA-N
XLogP6.52
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.61
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]butanedioic acid
CID 10473146
3,7,11-trimethyl-N-(1-morpholin-4-ylethyl)dodeca-2,6,10-trienamide
CID 70401956
(2R)-3-phosphono-2-(3,7,11-trimethyldodeca-2,6,10-trienoylamino)propanoic acid
CID 54439907
(2Z)-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethylocta-2,6-dienamide
CID 59793401
2,6,10,14-tetramethylpentadeca-5,9,13-trien-4-one
CID 162269261
(2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyl-N,N-di(propan-2-yl)octacosa-2,6,10,14,18,22,26-heptaenamide
CID 11307844
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
N-[2-(dimethylamino)ethyl]-3,7,11-trimethyldodeca-2,6,10-trienamide
CID 54133454
3,7,11-trimethyldodeca-2,6,10-trienoyl chloride
CID 57199796
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318

Frequently Asked Questions

What is the IUPAC name of 3,7,11,15-tetramethyl-N-(1-sulfanylethyl)hexadeca-2,6,10,14-tetraenamide?
The IUPAC name of 3,7,11,15-tetramethyl-N-(1-sulfanylethyl)hexadeca-2,6,10,14-tetraenamide (CID 57031108) is 3,7,11,15-tetramethyl-N-(1-sulfanylethyl)hexadeca-2,6,10,14-tetraenamide.
What is the SMILES notation for 3,7,11,15-tetramethyl-N-(1-sulfanylethyl)hexadeca-2,6,10,14-tetraenamide?
The canonical SMILES for 3,7,11,15-tetramethyl-N-(1-sulfanylethyl)hexadeca-2,6,10,14-tetraenamide is CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC(=O)NC(C)S.
What is the InChIKey of 3,7,11,15-tetramethyl-N-(1-sulfanylethyl)hexadeca-2,6,10,14-tetraenamide?
The InChIKey is ALJIMRFNMDUWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NOS/c1-17(2)10-7-11-18(3)12-8-13-19(4)14-9-15-20(5)16-22(24)23-21(6)25/h10,12,14,16,21,25H,7-9,11,13,15H2,1-6H3,(H,23,24).
What are the key properties of 3,7,11,15-tetramethyl-N-(1-sulfanylethyl)hexadeca-2,6,10,14-tetraenamide?
3,7,11,15-tetramethyl-N-(1-sulfanylethyl)hexadeca-2,6,10,14-tetraenamide has a molecular weight of 363.61 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11,15-tetramethyl-N-(1-sulfanylethyl)hexadeca-2,6,10,14-tetraenamide is sourced from PubChem (CID 57031108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).