6-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine;hydrochloride

C25H30BrClN2O — CID 45261590

IUPAC6-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine;hydrochloride
SMILESC=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nccc2c1.Cl
InChIInChI=1S/C25H29BrN2O.ClH/c1-3-16-28(2)17-6-4-5-7-18-29-23-12-13-24-21(19-23)14-15-27-25(24)20-8-10-22(26)11-9-20;/h3,8-15,19H,1,4-7,16-18H2,2H3;1H
InChIKeyCXGOSVKAUSPPOE-UHFFFAOYSA-N
MW489.89 g/mol
LogP7.14
Rot. Bonds11

About 6-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine;hydrochloride

6-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine;hydrochloride (PubChem CID 45261590) has the molecular formula C25H30BrClN2O and a molecular weight of 489.89 g/mol. Its IUPAC name is 6-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine;hydrochloride.

Molecular Properties

Compound Name6-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine;hydrochloride
PubChem CID45261590
Molecular FormulaC25H30BrClN2O
Molecular Weight489.89 g/mol
Exact Mass488.12
IUPAC Name6-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine;hydrochloride
SMILESC=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nccc2c1.Cl
InChIInChI=1S/C25H29BrN2O.ClH/c1-3-16-28(2)17-6-4-5-7-18-29-23-12-13-24-21(19-23)14-15-27-25(24)20-8-10-22(26)11-9-20;/h3,8-15,19H,1,4-7,16-18H2,2H3;1H
InChIKeyCXGOSVKAUSPPOE-UHFFFAOYSA-N
XLogP7.14
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.89
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine;hydrochloride?
The IUPAC name of 6-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine;hydrochloride (CID 45261590) is 6-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine;hydrochloride.
What is the SMILES notation for 6-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine;hydrochloride?
The canonical SMILES for 6-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine;hydrochloride is C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nccc2c1.Cl.
What is the InChIKey of 6-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine;hydrochloride?
The InChIKey is CXGOSVKAUSPPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O.ClH/c1-3-16-28(2)17-6-4-5-7-18-29-23-12-13-24-21(19-23)14-15-27-25(24)20-8-10-22(26)11-9-20;/h3,8-15,19H,1,4-7,16-18H2,2H3;1H.
What are the key properties of 6-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine;hydrochloride?
6-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine;hydrochloride has a molecular weight of 489.89 g/mol, XLogP of 7.14, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine;hydrochloride is sourced from PubChem (CID 45261590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).