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NIR-628

CAT: 0024-sc-215573ASize: 5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-215573ASize:5 mg
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CAS Number
243670-16-8

Chemical Information

Nir-628
CAS Number243670-16-8
PubChem CID10509309
IUPAC Name6,19-bis(3-aminopropoxy)heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3(8),4,6,10,12,14(28),15(27),16(21),17,19,23,25-tridecaene-9,22-dione
Molecular FormulaC34H28N2O4
Molecular Weight528.6
XLogP5.5
Topological Polar Surface Area105
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count40
Formal Charge0
Complexity867
SMILES
C1=CC2=C3C4=C(C=C(C=C4)OCCCN)C(=O)C5=CC=CC(=C53)C6=C2C(=C1)C(=O)C7=C6C=CC(=C7)OCCCN
InChI
InChI=1S/C34H28N2O4/c35-13-3-15-39-19-10-12-22-27(17-19)33(37)25-7-1-5-23-29-21-11-9-20(40-16-4-14-36)18-28(21)34(38)26-8-2-6-24(32(26)29)30(22)31(23)25/h1-2,5-12,17-18H,3-4,13-16,35-36H2
InChIKey
GLYICBWZRQDSNT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nir-628
CAS: 243670-16-8
CID: 10509309
Formula: C34H28N2O4
MW: 528.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight528.6
XLogP35.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass528.20490738
Monoisotopic Mass528.20490738
Topological Polar Surface Area105 Ų
Heavy Atom Count40
Formal Charge0
Complexity867
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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