N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]ethanamine

C28H39N2O2+ — CID 129295170

IUPACN-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]ethanamine
SMILESC=C(CCCC1=[N+](CCOC)CCc2ccccc21)c1ccccc1CCNCCOC
InChIInChI=1S/C28H39N2O2/c1-23(26-12-6-4-10-24(26)15-17-29-18-21-31-2)9-8-14-28-27-13-7-5-11-25(27)16-19-30(28)20-22-32-3/h4-7,10-13,29H,1,8-9,14-22H2,2-3H3/q+1
InChIKeyUAUCWIINYQHNNN-UHFFFAOYSA-N
MW435.63 g/mol
LogP4.35
Rot. Bonds14

About N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]ethanamine

N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]ethanamine (PubChem CID 129295170) has the molecular formula C28H39N2O2+ and a molecular weight of 435.63 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]ethanamine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]ethanamine
PubChem CID129295170
Molecular FormulaC28H39N2O2+
Molecular Weight435.63 g/mol
Exact Mass435.30
IUPAC NameN-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]ethanamine
SMILESC=C(CCCC1=[N+](CCOC)CCc2ccccc21)c1ccccc1CCNCCOC
InChIInChI=1S/C28H39N2O2/c1-23(26-12-6-4-10-24(26)15-17-29-18-21-31-2)9-8-14-28-27-13-7-5-11-25(27)16-19-30(28)20-22-32-3/h4-7,10-13,29H,1,8-9,14-22H2,2-3H3/q+1
InChIKeyUAUCWIINYQHNNN-UHFFFAOYSA-N
XLogP4.35
TPSA33.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.63
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]ethanamine?
The IUPAC name of N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]ethanamine (CID 129295170) is N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]ethanamine.
What is the SMILES notation for N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]ethanamine?
The canonical SMILES for N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]ethanamine is C=C(CCCC1=[N+](CCOC)CCc2ccccc21)c1ccccc1CCNCCOC.
What is the InChIKey of N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]ethanamine?
The InChIKey is UAUCWIINYQHNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N2O2/c1-23(26-12-6-4-10-24(26)15-17-29-18-21-31-2)9-8-14-28-27-13-7-5-11-25(27)16-19-30(28)20-22-32-3/h4-7,10-13,29H,1,8-9,14-22H2,2-3H3/q+1.
What are the key properties of N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]ethanamine?
N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]ethanamine has a molecular weight of 435.63 g/mol, XLogP of 4.35, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]ethanamine is sourced from PubChem (CID 129295170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).