ethane;[(3Z,5Z)-3-ethenyl-4-[3-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]propyl]hepta-3,5-dienyl]-methylazanium;ethyl(methyl)azanium;2-methyl-1-[4-(2-methylphenyl)butyl]-3,4-dihydroisoquinolin-2-ium

C51H80N4O+4 — CID 145339245

IUPACethane;[(3Z,5Z)-3-ethenyl-4-[3-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]propyl]hepta-3,5-dienyl]-methylazanium;ethyl(methyl)azanium;2-methyl-1-[4-(2-methylphenyl)butyl]-3,4-dihydroisoquinolin-2-ium
SMILESC=C/C(CC[NH2+]C)=C(\C=C/C)CCCOCCC1=[N+](C)CCc2ccccc21.CC.CC[NH2+]C.Cc1ccccc1CCCCC1=[N+](C)CCc2ccccc21
InChIInChI=1S/C25H37N2O.C21H26N.C3H9N.C2H6/c1-5-10-22(21(6-2)14-17-26-3)12-9-19-28-20-16-25-24-13-8-7-11-23(24)15-18-27(25)4;1-17-9-3-4-10-18(17)11-6-8-14-21-20-13-7-5-12-19(20)15-16-22(21)2;1-3-4-2;1-2/h5-8,10-11,13,26H,2,9,12,14-20H2,1,3-4H3;3-5,7,9-10,12-13H,6,8,11,14-16H2,1-2H3;4H,3H2,1-2H3;1-2H3/q2*+1;;/p+2/b10-5-,22-21-;;;
InChIKeyHQMBIUBLZFQUOX-MHPJAQJISA-P
MW765.23 g/mol
LogP8.12
Rot. Bonds18

About ethane;[(3Z,5Z)-3-ethenyl-4-[3-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]propyl]hepta-3,5-dienyl]-methylazanium;ethyl(methyl)azanium;2-methyl-1-[4-(2-methylphenyl)butyl]-3,4-dihydroisoquinolin-2-ium

ethane;[(3Z,5Z)-3-ethenyl-4-[3-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]propyl]hepta-3,5-dienyl]-methylazanium;ethyl(methyl)azanium;2-methyl-1-[4-(2-methylphenyl)butyl]-3,4-dihydroisoquinolin-2-ium (PubChem CID 145339245) has the molecular formula C51H80N4O+4 and a molecular weight of 765.23 g/mol. Its IUPAC name is ethane;[(3Z,5Z)-3-ethenyl-4-[3-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]propyl]hepta-3,5-dienyl]-methylazanium;ethyl(methyl)azanium;2-methyl-1-[4-(2-methylphenyl)butyl]-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Nameethane;[(3Z,5Z)-3-ethenyl-4-[3-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]propyl]hepta-3,5-dienyl]-methylazanium;ethyl(methyl)azanium;2-methyl-1-[4-(2-methylphenyl)butyl]-3,4-dihydroisoquinolin-2-ium
PubChem CID145339245
Molecular FormulaC51H80N4O+4
Molecular Weight765.23 g/mol
Exact Mass764.63
IUPAC Nameethane;[(3Z,5Z)-3-ethenyl-4-[3-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]propyl]hepta-3,5-dienyl]-methylazanium;ethyl(methyl)azanium;2-methyl-1-[4-(2-methylphenyl)butyl]-3,4-dihydroisoquinolin-2-ium
SMILESC=C/C(CC[NH2+]C)=C(\C=C/C)CCCOCCC1=[N+](C)CCc2ccccc21.CC.CC[NH2+]C.Cc1ccccc1CCCCC1=[N+](C)CCc2ccccc21
InChIInChI=1S/C25H37N2O.C21H26N.C3H9N.C2H6/c1-5-10-22(21(6-2)14-17-26-3)12-9-19-28-20-16-25-24-13-8-7-11-23(24)15-18-27(25)4;1-17-9-3-4-10-18(17)11-6-8-14-21-20-13-7-5-12-19(20)15-16-22(21)2;1-3-4-2;1-2/h5-8,10-11,13,26H,2,9,12,14-20H2,1,3-4H3;3-5,7,9-10,12-13H,6,8,11,14-16H2,1-2H3;4H,3H2,1-2H3;1-2H3/q2*+1;;/p+2/b10-5-,22-21-;;;
InChIKeyHQMBIUBLZFQUOX-MHPJAQJISA-P
XLogP8.12
TPSA48.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.23
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;[(3Z,5Z)-3-ethenyl-4-[3-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]propyl]hepta-3,5-dienyl]-methylazanium;ethyl(methyl)azanium;2-methyl-1-[4-(2-methylphenyl)butyl]-3,4-dihydroisoquinolin-2-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;[(3Z,5Z)-3-ethenyl-4-[3-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]propyl]hepta-3,5-dienyl]-methylazanium;ethyl(methyl)azanium;2-methyl-1-[4-(2-methylphenyl)butyl]-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of ethane;[(3Z,5Z)-3-ethenyl-4-[3-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]propyl]hepta-3,5-dienyl]-methylazanium;ethyl(methyl)azanium;2-methyl-1-[4-(2-methylphenyl)butyl]-3,4-dihydroisoquinolin-2-ium (CID 145339245) is ethane;[(3Z,5Z)-3-ethenyl-4-[3-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]propyl]hepta-3,5-dienyl]-methylazanium;ethyl(methyl)azanium;2-methyl-1-[4-(2-methylphenyl)butyl]-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for ethane;[(3Z,5Z)-3-ethenyl-4-[3-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]propyl]hepta-3,5-dienyl]-methylazanium;ethyl(methyl)azanium;2-methyl-1-[4-(2-methylphenyl)butyl]-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for ethane;[(3Z,5Z)-3-ethenyl-4-[3-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]propyl]hepta-3,5-dienyl]-methylazanium;ethyl(methyl)azanium;2-methyl-1-[4-(2-methylphenyl)butyl]-3,4-dihydroisoquinolin-2-ium is C=C/C(CC[NH2+]C)=C(\C=C/C)CCCOCCC1=[N+](C)CCc2ccccc21.CC.CC[NH2+]C.Cc1ccccc1CCCCC1=[N+](C)CCc2ccccc21.
What is the InChIKey of ethane;[(3Z,5Z)-3-ethenyl-4-[3-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]propyl]hepta-3,5-dienyl]-methylazanium;ethyl(methyl)azanium;2-methyl-1-[4-(2-methylphenyl)butyl]-3,4-dihydroisoquinolin-2-ium?
The InChIKey is HQMBIUBLZFQUOX-MHPJAQJISA-P. The full InChI is InChI=1S/C25H37N2O.C21H26N.C3H9N.C2H6/c1-5-10-22(21(6-2)14-17-26-3)12-9-19-28-20-16-25-24-13-8-7-11-23(24)15-18-27(25)4;1-17-9-3-4-10-18(17)11-6-8-14-21-20-13-7-5-12-19(20)15-16-22(21)2;1-3-4-2;1-2/h5-8,10-11,13,26H,2,9,12,14-20H2,1,3-4H3;3-5,7,9-10,12-13H,6,8,11,14-16H2,1-2H3;4H,3H2,1-2H3;1-2H3/q2*+1;;/p+2/b10-5-,22-21-;;;.
What are the key properties of ethane;[(3Z,5Z)-3-ethenyl-4-[3-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]propyl]hepta-3,5-dienyl]-methylazanium;ethyl(methyl)azanium;2-methyl-1-[4-(2-methylphenyl)butyl]-3,4-dihydroisoquinolin-2-ium?
ethane;[(3Z,5Z)-3-ethenyl-4-[3-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]propyl]hepta-3,5-dienyl]-methylazanium;ethyl(methyl)azanium;2-methyl-1-[4-(2-methylphenyl)butyl]-3,4-dihydroisoquinolin-2-ium has a molecular weight of 765.23 g/mol, XLogP of 8.12, 18 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(3Z,5Z)-3-ethenyl-4-[3-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]propyl]hepta-3,5-dienyl]-methylazanium;ethyl(methyl)azanium;2-methyl-1-[4-(2-methylphenyl)butyl]-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 145339245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).