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ROX alkyne, 5-isomer

CAT: 0127-BIPG1925-01Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
2264016-88-6
Purity
≥95%
Smiles
C#CCNC (=O) C1=CC (=C (C=C1) C2=C3C=C4CCC[N+]5=C4C (=C3OC6=C2C=C7CCCN8C7=C6CCC8) CCC5) C (=O) [O-]

Chemical Information

ROX alkyne, 5-isomer
CAS Number2264016-88-6
PubChem CID131952973
IUPAC Name2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-5-(prop-2-ynylcarbamoyl)benzoate
Molecular FormulaC36H33N3O4
Molecular Weight571.7
XLogP4.3
Topological Polar Surface Area84.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count43
Formal Charge0
Complexity1340
SMILES
C#CCNC(=O)C1=CC(=C(C=C1)C2=C3C=C4CCC[N+]5=C4C(=C3OC6=C2C=C7CCCN8C7=C6CCC8)CCC5)C(=O)[O-]
InChI
InChI=1S/C36H33N3O4/c1-2-13-37-35(40)23-11-12-24(27(20-23)36(41)42)30-28-18-21-7-3-14-38-16-5-9-25(31(21)38)33(28)43-34-26-10-6-17-39-15-4-8-22(32(26)39)19-29(30)34/h1,11-12,18-20H,3-10,13-17H2,(H-,37,40,41,42)
InChIKey
CVKMZLSPUPLXNQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ROX alkyne, 5-isomer
CAS: 2264016-88-6
CID: 131952973
Formula: C36H33N3O4
MW: 571.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight571.7
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass571.24710654
Monoisotopic Mass571.24710654
Topological Polar Surface Area84.7 Ų
Heavy Atom Count43
Formal Charge0
Complexity1340
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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Alternative Products

CatalogName
558814ROX alkyne, 5-isomer
558811FAM alkyne, 5-isomer
558820TAMRA alkyne, 5-isomer
HY-W423080-01TAMRA alkyne,5-isomer
B71B0TAMRA alkyne, 5-isomer, 5 mg
B12B0ROX alkyne, 5-isomer, 5 mg
B41B0FAM alkyne, 5-isomer, 5 mg
F71B0TAMRA alkyne, 5-isomer, 100 mg
B51B0FAM alkyne, 6-isomer, 5 mg
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