2H-(1)Benzothiopyrano(4,3,2-cd)indazole-2-ethanamine, N,N-diethyl-5-methyl-, monomethanesulfonate

HCID 40568

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Basic information

CAS: 52871-23-5
Standard SMILES: CC[NH+](CC)CCn1nc2c3c(c(C)ccc31)Sc1ccccc1-2.CS(=O)(=O)[O-]
InChIKey: JNWDJSSCDAZXKF-UHFFFAOYSA-N
Molecular formula: C21H27N3O3S2
Average molar mass: 433.6 g/mol
Monoisotopic mass: 433.14938408

Names & identifiers

Preferred name: 2H-(1)Benzothiopyrano(4,3,2-cd)indazole-2-ethanamine, N,N-diethyl-5-methyl-, monomethanesulfonate
IUPAC: diethyl-[2-(10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethyl]azanium;methanesulfonate

Names & synonyms

IA 5 methanesulfonate2H-(1)Benzothiopyrano(4,3,2-cd)indazole-2-ethanamine, N,N-diethyl-5-methyl-, monomethanesulfonate52871-23-5IA 5DTXSID90200911N,N-Diethyl-2-(5-methyl-2H-[1]benzothiopyrano[4,3,2-cd]indazol-2-yl)ethan-1-aminium methanesulfonate

Database identifiers

CAS: 52871-23-5
PubChem CID: 40568
DTXSID: DTXSID90200911

Properties

Computed structural properties

Topological polar surface area: 113 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 29
Formal charge: 0
Complexity: 506

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