5-Methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenyl-1H-indol-3-yl)ethenyl]-3H-indol-1-ium hydrogen sulfate

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Basic information

CAS: 85283-78-9
Standard SMILES: COc1ccc2c(c1)C(C)(C)C(C=Cc1c(-c3ccccc3)n(C)c3ccccc13)=[N+]2C.O=S(=O)([O-])O
InChIKey: NJPNVCQLPSZMHN-UHFFFAOYSA-M
Molecular formula: C29H30N2O5S
Average molar mass: 518.6 g/mol
Monoisotopic mass: 518.18754324

Names & identifiers

Preferred name: 5-Methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenyl-1H-indol-3-yl)ethenyl]-3H-indol-1-ium hydrogen sulfate
IUPAC: hydrogen sulfate;5-methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium

Names & synonyms

NJPNVCQLPSZMHN-UHFFFAOYSA-MDTXSID8010057685-Methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenyl-1H-indol-3-yl)ethen-1-yl]-3H-indol-1-ium hydrogen sulfate5-Methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenyl-1H-indol-3-yl)ethenyl]-3H-indol-1-ium hydrogen sulfate

Database identifiers

CAS: 85283-78-9
PubChem CID: 57354564
DTXSID: DTXSID801005768

Properties

Computed structural properties

Topological polar surface area: 103 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 37
Formal charge: 0
Complexity: 809

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Compound notes

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