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Californidine Perchlorate

CAT: 0572-TRC-C215125-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C215125-100MGSize:100 mg
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CAS Number
17939-31-0
Synonyms
Californidine Perchlorate; Cycloocta[1,2-f:5,6-f']bis[1,3]benzodioxol-5,12-iminium, 5,6,12,13-tetrahydro-15,15-dimethyl-, (5S,12S)-, perchlorate (9CI); Californidine, perchlorate (7CI,8CI); Cycloocta[1,2-f:5,6-f']bis[1,3]benzodioxol-5,12-iminium, 5,6,12,13-tetrahydro-15,15-dimethyl
Hazard Statement
No Data Available
Smiles
C[N+]1(C)C2Cc3cc4OCOc4cc3C1Cc5cc6OCOc6cc25.[O-]Cl(=O)(=O)=O
Molecular Formula
C20 H20 N O4 . Cl O4
Molecular Weight
437.828
InChI
InChI=1S/C20H20NO4.ClHO4/c1-21(2)15-3-11-5-17-19(24-9-22-17)7-13(11)16(21)4-12-6-18-20(8-14(12)15)25-10-23-18;2-1(3,4)5/h5-8,15-16H,3-4,9-10H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
Shipping Conditions
Room Temperature

Chemical Information

Californidine perchlorate
CAS Number17939-31-0
PubChem CID73193565
IUPAC Name23,23-dimethyl-5,7,16,18-tetraoxa-23-azoniahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene perchlorate
Molecular FormulaC20H20ClNO8
Molecular Weight437.8
Topological Polar Surface Area111
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count0
Heavy Atom Count30
Formal Charge0
Complexity604
SMILES
C[N+]1(C2CC3=CC4=C(C=C3C1CC5=CC6=C(C=C25)OCO6)OCO4)C.[O-]Cl(=O)(=O)=O
InChI
InChI=1S/C20H20NO4.ClHO4/c1-21(2)15-3-11-5-17-19(24-9-22-17)7-13(11)16(21)4-12-6-18-20(8-14(12)15)25-10-23-18;2-1(3,4)5/h5-8,15-16H,3-4,9-10H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKey
WNHYBHNDRRHULH-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Californidine perchlorate
CAS: 17939-31-0
CID: 73193565
Formula: C20H20ClNO8
MW: 437.8
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight437.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count0
Exact Mass437.0877443
Monoisotopic Mass437.0877443
Topological Polar Surface Area111 Ų
Heavy Atom Count30
Formal Charge0
Complexity604
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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