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MAL-dPEG®3-Lipoamide

CAT: 0926-DPG-6198-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-DPG-6198-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1334172-72-3
Smiles
C1CSSC1CCCCC (=O) NCCCOCCOCCOCCCNC (=O) CCN2C (=O) C=CC2=O
Molecular Formula
C42H78N4O14S3
Molecular Weight
959.28 g/mol
Controlled
No

Chemical Information

Lipoamide-PEG3-Mal
CAS Number1334172-72-3
PubChem CID77078204
IUPAC NameN-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-(dithiolan-3-yl)pentanamide
Molecular FormulaC25H41N3O7S2
Molecular Weight559.7
XLogP0.2
Topological Polar Surface Area174
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count22
Heavy Atom Count37
Formal Charge0
Complexity721
SMILES
C1CSSC1CCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCN2C(=O)C=CC2=O
InChI
InChI=1S/C25H41N3O7S2/c29-22(6-2-1-5-21-10-20-36-37-21)26-11-3-14-33-16-18-35-19-17-34-15-4-12-27-23(30)9-13-28-24(31)7-8-25(28)32/h7-8,21H,1-6,9-20H2,(H,26,29)(H,27,30)
InChIKey
CMMJPHOERVZWAY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Lipoamide-PEG3-Mal
CAS: 1334172-72-3
CID: 77078204
Formula: C25H41N3O7S2
MW: 559.7
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight559.7
XLogP30.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count22
Exact Mass559.23859300
Monoisotopic Mass559.23859300
Topological Polar Surface Area174 Ų
Heavy Atom Count37
Formal Charge0
Complexity721
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes