N-methyl-2-[2-[6-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)hex-1-en-2-yl]phenyl]ethanamine

C25H33N2+ — CID 129295181

IUPACN-methyl-2-[2-[6-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)hex-1-en-2-yl]phenyl]ethanamine
SMILESC=C(CCCCC1=[N+](C)CCc2ccccc21)c1ccccc1CCNC
InChIInChI=1S/C25H33N2/c1-20(23-13-7-5-11-21(23)16-18-26-2)10-4-9-15-25-24-14-8-6-12-22(24)17-19-27(25)3/h5-8,11-14,26H,1,4,9-10,15-19H2,2-3H3/q+1
InChIKeyKFNSREXBOQSMFH-UHFFFAOYSA-N
MW361.55 g/mol
LogP4.71
Rot. Bonds9

About N-methyl-2-[2-[6-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)hex-1-en-2-yl]phenyl]ethanamine

N-methyl-2-[2-[6-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)hex-1-en-2-yl]phenyl]ethanamine (PubChem CID 129295181) has the molecular formula C25H33N2+ and a molecular weight of 361.55 g/mol. Its IUPAC name is N-methyl-2-[2-[6-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)hex-1-en-2-yl]phenyl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[2-[6-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)hex-1-en-2-yl]phenyl]ethanamine
PubChem CID129295181
Molecular FormulaC25H33N2+
Molecular Weight361.55 g/mol
Exact Mass361.26
IUPAC NameN-methyl-2-[2-[6-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)hex-1-en-2-yl]phenyl]ethanamine
SMILESC=C(CCCCC1=[N+](C)CCc2ccccc21)c1ccccc1CCNC
InChIInChI=1S/C25H33N2/c1-20(23-13-7-5-11-21(23)16-18-26-2)10-4-9-15-25-24-14-8-6-12-22(24)17-19-27(25)3/h5-8,11-14,26H,1,4,9-10,15-19H2,2-3H3/q+1
InChIKeyKFNSREXBOQSMFH-UHFFFAOYSA-N
XLogP4.71
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-[6-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)hex-1-en-2-yl]phenyl]ethanamine?
The IUPAC name of N-methyl-2-[2-[6-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)hex-1-en-2-yl]phenyl]ethanamine (CID 129295181) is N-methyl-2-[2-[6-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)hex-1-en-2-yl]phenyl]ethanamine.
What is the SMILES notation for N-methyl-2-[2-[6-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)hex-1-en-2-yl]phenyl]ethanamine?
The canonical SMILES for N-methyl-2-[2-[6-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)hex-1-en-2-yl]phenyl]ethanamine is C=C(CCCCC1=[N+](C)CCc2ccccc21)c1ccccc1CCNC.
What is the InChIKey of N-methyl-2-[2-[6-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)hex-1-en-2-yl]phenyl]ethanamine?
The InChIKey is KFNSREXBOQSMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N2/c1-20(23-13-7-5-11-21(23)16-18-26-2)10-4-9-15-25-24-14-8-6-12-22(24)17-19-27(25)3/h5-8,11-14,26H,1,4,9-10,15-19H2,2-3H3/q+1.
What are the key properties of N-methyl-2-[2-[6-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)hex-1-en-2-yl]phenyl]ethanamine?
N-methyl-2-[2-[6-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)hex-1-en-2-yl]phenyl]ethanamine has a molecular weight of 361.55 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-[6-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)hex-1-en-2-yl]phenyl]ethanamine is sourced from PubChem (CID 129295181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).