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VGD020

CAT: 0013-GTR19208421-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208421-01Size:25 mg
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Description
VGD020
CAS Number
1322645-32-8
Smiles
S (=O) (=O) (C1=CC=C (OC) C=C1) N2CC (=C) CN (S (=O) (=O) C3=CC=C (C) C=C3) CCCN (CC4CCCCC4) CCC2
Molecular Formula
C31H45N3O5S2
Molecular Weight
603.84
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

9-(Cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane
CAS Number1322645-32-8
PubChem CID52914957
IUPAC Name9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane
Molecular FormulaC31H45N3O5S2
Molecular Weight603.8
XLogP5.2
Topological Polar Surface Area104
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count41
Formal Charge0
Complexity1020
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)OC)CC4CCCCC4
InChI
InChI=1S/C31H45N3O5S2/c1-26-11-15-30(16-12-26)40(35,36)33-21-7-19-32(25-28-9-5-4-6-10-28)20-8-22-34(24-27(2)23-33)41(37,38)31-17-13-29(39-3)14-18-31/h11-18,28H,2,4-10,19-25H2,1,3H3
InChIKey
IADINMLQCKJBSG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 9-(Cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane
CAS: 1322645-32-8
CID: 52914957
Formula: C31H45N3O5S2
MW: 603.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight603.8
XLogP35.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass603.28006389
Monoisotopic Mass603.28006389
Topological Polar Surface Area104 Ų
Heavy Atom Count41
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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