IA 3 methanesulfonate

HCID 39422

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Basic information

CAS: 43218-55-9
Standard SMILES: CC[NH+](CC)CCn1nc2c3c(c(C)ccc31)Sc1cc(Cl)ccc1-2.CS(=O)(=O)[O-]
InChIKey: TTZGKMBLWUVGJV-UHFFFAOYSA-N
Molecular formula: C21H26ClN3O3S2
Average molar mass: 468 g/mol
Monoisotopic mass: 467.1104117

Names & identifiers

Preferred name: IA 3 methanesulfonate
IUPAC: 2-(5-chloro-10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethyl-diethylazanium;methanesulfonate

Names & synonyms

IA 3 methanesulfonate43218-55-9DTXSID001957882H-(1)Benzothiopyrano(4,3,2-cd)indazole, 8-chloro-5-methyl-2-(2-(diethylamino)ethyl)-, monomethanesulfonateRefChem:348448DTXCID40118279IA-3TTZGKMBLWUVGJV-UHFFFAOYSA-N2-(5-chloro-10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethyl-diethylazanium;methanesulfonate2-(8-Chloro-5-methyl-2H-[1]benzothiopyrano[4,3,2-cd]indazol-2-yl)-N,N-diethylethan-1-aminium methanesulfonate

Database identifiers

CAS: 43218-55-9
PubChem CID: 39422
DTXSID: DTXSID00195788

Properties

Computed structural properties

Topological polar surface area: 113 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 30
Formal charge: 0
Complexity: 539

Related reactions

1 records

New reaction record

HRID 2394079As reactantuspto-grants-1998_09

Compound notes

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