methyl-[2-[2-[4-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium

C27H38N2O2+2 — CID 145339244

IUPACmethyl-[2-[2-[4-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium
SMILESC=C(CCOCCOCCC1=[N+](C)CCc2ccccc21)c1ccccc1CC[NH2+]C
InChIInChI=1S/C27H37N2O2/c1-22(25-10-6-4-8-23(25)12-16-28-2)14-18-30-20-21-31-19-15-27-26-11-7-5-9-24(26)13-17-29(27)3/h4-11,28H,1,12-21H2,2-3H3/q+1/p+1
InChIKeySTOLOEUYIACZBE-UHFFFAOYSA-O
MW422.61 g/mol
LogP2.94
Rot. Bonds13

About methyl-[2-[2-[4-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium

methyl-[2-[2-[4-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium (PubChem CID 145339244) has the molecular formula C27H38N2O2+2 and a molecular weight of 422.61 g/mol. Its IUPAC name is methyl-[2-[2-[4-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium.

Molecular Properties

Compound Namemethyl-[2-[2-[4-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium
PubChem CID145339244
Molecular FormulaC27H38N2O2+2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC Namemethyl-[2-[2-[4-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium
SMILESC=C(CCOCCOCCC1=[N+](C)CCc2ccccc21)c1ccccc1CC[NH2+]C
InChIInChI=1S/C27H37N2O2/c1-22(25-10-6-4-8-23(25)12-16-28-2)14-18-30-20-21-31-19-15-27-26-11-7-5-9-24(26)13-17-29(27)3/h4-11,28H,1,12-21H2,2-3H3/q+1/p+1
InChIKeySTOLOEUYIACZBE-UHFFFAOYSA-O
XLogP2.94
TPSA38.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 methyl-[2-[2-[4-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium?
The IUPAC name of methyl-[2-[2-[4-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium (CID 145339244) is methyl-[2-[2-[4-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium.
What is the SMILES notation for methyl-[2-[2-[4-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium?
The canonical SMILES for methyl-[2-[2-[4-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium is C=C(CCOCCOCCC1=[N+](C)CCc2ccccc21)c1ccccc1CC[NH2+]C.
What is the InChIKey of methyl-[2-[2-[4-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium?
The InChIKey is STOLOEUYIACZBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H37N2O2/c1-22(25-10-6-4-8-23(25)12-16-28-2)14-18-30-20-21-31-19-15-27-26-11-7-5-9-24(26)13-17-29(27)3/h4-11,28H,1,12-21H2,2-3H3/q+1/p+1.
What are the key properties of methyl-[2-[2-[4-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium?
methyl-[2-[2-[4-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium has a molecular weight of 422.61 g/mol, XLogP of 2.94, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[2-[4-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium is sourced from PubChem (CID 145339244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).