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Butylcycloheptylprodigiosin

CAT: 0862-GL4464-1mgSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0862-GL4464-1mgSize:1 mg
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CAS Number
352304-41-7
HS Code
2941900000
Purity
90.00%
Molecular Formula
C25H33N3O
Molecular Weight
391.6
Storage Conditions
-20°C
Hazardous Class
Not hazardous

Chemical Information

(2Z)-4-butyl-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole
CAS Number352304-41-7
PubChem CID177671671
IUPAC Name(2Z)-4-butyl-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole
Molecular FormulaC25H33N3O
Molecular Weight391.5
XLogP6.1
Topological Polar Surface Area53.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity638
SMILES
CCCCC1CCCCCCC2=N/C(=C\C3=C(C=C(N3)C4=CC=CN4)OC)/C=C12
InChI
InChI=1S/C25H33N3O/c1-3-4-10-18-11-7-5-6-8-12-21-20(18)15-19(27-21)16-24-25(29-2)17-23(28-24)22-13-9-14-26-22/h9,13-18,26,28H,3-8,10-12H2,1-2H3/b19-16-
InChIKey
HRPDBTRHOIPNLI-MNDPQUGUSA-N
Chemical Structure
2D Structure
2D structure of (2Z)-4-butyl-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole
CAS: 352304-41-7
CID: 177671671
Formula: C25H33N3O
MW: 391.5
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight391.5
XLogP36.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass391.262362685
Monoisotopic Mass391.262362685
Topological Polar Surface Area53.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity638
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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