6,7-dimethoxy-2-[(E)-3-phenylprop-2-enyl]spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-oxane] chloride

C24H30ClNO3 — CID 44659988

IUPAC6,7-dimethoxy-2-[(E)-3-phenylprop-2-enyl]spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-oxane] chloride
SMILESCOc1cc2c(cc1OC)C1(CCOCC1)C[NH+](C/C=C/c1ccccc1)C2.[Cl-]
InChIInChI=1S/C24H29NO3.ClH/c1-26-22-15-20-17-25(12-6-9-19-7-4-3-5-8-19)18-24(10-13-28-14-11-24)21(20)16-23(22)27-2;/h3-9,15-16H,10-14,17-18H2,1-2H3;1H/b9-6+;
InChIKeyBHGYGMHJQMJAMX-MLBSPLJJSA-N
MW415.96 g/mol
LogP-0.13
Rot. Bonds5

About 6,7-dimethoxy-2-[(E)-3-phenylprop-2-enyl]spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-oxane] chloride

6,7-dimethoxy-2-[(E)-3-phenylprop-2-enyl]spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-oxane] chloride (PubChem CID 44659988) has the molecular formula C24H30ClNO3 and a molecular weight of 415.96 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[(E)-3-phenylprop-2-enyl]spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-oxane] chloride.

Molecular Properties

Compound Name6,7-dimethoxy-2-[(E)-3-phenylprop-2-enyl]spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-oxane] chloride
PubChem CID44659988
Molecular FormulaC24H30ClNO3
Molecular Weight415.96 g/mol
Exact Mass415.19
IUPAC Name6,7-dimethoxy-2-[(E)-3-phenylprop-2-enyl]spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-oxane] chloride
SMILESCOc1cc2c(cc1OC)C1(CCOCC1)C[NH+](C/C=C/c1ccccc1)C2.[Cl-]
InChIInChI=1S/C24H29NO3.ClH/c1-26-22-15-20-17-25(12-6-9-19-7-4-3-5-8-19)18-24(10-13-28-14-11-24)21(20)16-23(22)27-2;/h3-9,15-16H,10-14,17-18H2,1-2H3;1H/b9-6+;
InChIKeyBHGYGMHJQMJAMX-MLBSPLJJSA-N
XLogP-0.13
TPSA32.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.96
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[(E)-3-phenylprop-2-enyl]spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-oxane] chloride?
The IUPAC name of 6,7-dimethoxy-2-[(E)-3-phenylprop-2-enyl]spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-oxane] chloride (CID 44659988) is 6,7-dimethoxy-2-[(E)-3-phenylprop-2-enyl]spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-oxane] chloride.
What is the SMILES notation for 6,7-dimethoxy-2-[(E)-3-phenylprop-2-enyl]spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-oxane] chloride?
The canonical SMILES for 6,7-dimethoxy-2-[(E)-3-phenylprop-2-enyl]spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-oxane] chloride is COc1cc2c(cc1OC)C1(CCOCC1)C[NH+](C/C=C/c1ccccc1)C2.[Cl-].
What is the InChIKey of 6,7-dimethoxy-2-[(E)-3-phenylprop-2-enyl]spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-oxane] chloride?
The InChIKey is BHGYGMHJQMJAMX-MLBSPLJJSA-N. The full InChI is InChI=1S/C24H29NO3.ClH/c1-26-22-15-20-17-25(12-6-9-19-7-4-3-5-8-19)18-24(10-13-28-14-11-24)21(20)16-23(22)27-2;/h3-9,15-16H,10-14,17-18H2,1-2H3;1H/b9-6+;.
What are the key properties of 6,7-dimethoxy-2-[(E)-3-phenylprop-2-enyl]spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-oxane] chloride?
6,7-dimethoxy-2-[(E)-3-phenylprop-2-enyl]spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-oxane] chloride has a molecular weight of 415.96 g/mol, XLogP of -0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[(E)-3-phenylprop-2-enyl]spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-oxane] chloride is sourced from PubChem (CID 44659988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).