9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide

C19H34N2O2S2 — CID 118143890

IUPAC9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide
SMILESC=C(C)C(=O)NCCCNC(=O)CCCCCCCCC1CCSS1
InChIInChI=1S/C19H34N2O2S2/c1-16(2)19(23)21-14-9-13-20-18(22)11-8-6-4-3-5-7-10-17-12-15-24-25-17/h17H,1,3-15H2,2H3,(H,20,22)(H,21,23)
InChIKeyPUAMRHHADIRNQL-UHFFFAOYSA-N
MW386.63 g/mol
LogP4.46
Rot. Bonds14

About 9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide

9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide (PubChem CID 118143890) has the molecular formula C19H34N2O2S2 and a molecular weight of 386.63 g/mol. Its IUPAC name is 9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide.

Molecular Properties

Compound Name9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide
PubChem CID118143890
Molecular FormulaC19H34N2O2S2
Molecular Weight386.63 g/mol
Exact Mass386.21
IUPAC Name9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide
SMILESC=C(C)C(=O)NCCCNC(=O)CCCCCCCCC1CCSS1
InChIInChI=1S/C19H34N2O2S2/c1-16(2)19(23)21-14-9-13-20-18(22)11-8-6-4-3-5-7-10-17-12-15-24-25-17/h17H,1,3-15H2,2H3,(H,20,22)(H,21,23)
InChIKeyPUAMRHHADIRNQL-UHFFFAOYSA-N
XLogP4.46
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.63
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(3S)-dithiolan-3-yl]-N-(3-hydroxypropyl)pentanamide
CID 96544742
5-(dithiolan-3-yl)-N-[2-[(2-hydroxyacetyl)amino]ethyl]pentanamide
CID 87772162
5-[(3R)-dithiolan-3-yl]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 99737286
3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid
CID 91864609
2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid
CID 154463574
N-[2-(2-aminoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
CID 118421599
(E)-4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]-2-methyl-4-oxobut-2-enoic acid
CID 44609293
5-(dithiolan-3-yl)-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 91757887
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 77078205
dimethoxymethane;5-(dithiolan-3-yl)-N-(3-sulfanylpropyl)pentanamide;ethane;methoxymethane
CID 142801156
7-[3-(2-methylprop-2-enoylamino)propylamino]-7-oxoheptanoic acid
CID 118143870
2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 165344082

Frequently Asked Questions

What is the IUPAC name of 9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide?
The IUPAC name of 9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide (CID 118143890) is 9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide.
What is the SMILES notation for 9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide?
The canonical SMILES for 9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide is C=C(C)C(=O)NCCCNC(=O)CCCCCCCCC1CCSS1.
What is the InChIKey of 9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide?
The InChIKey is PUAMRHHADIRNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O2S2/c1-16(2)19(23)21-14-9-13-20-18(22)11-8-6-4-3-5-7-10-17-12-15-24-25-17/h17H,1,3-15H2,2H3,(H,20,22)(H,21,23).
What are the key properties of 9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide?
9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide has a molecular weight of 386.63 g/mol, XLogP of 4.46, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide is sourced from PubChem (CID 118143890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).