1-[4-ethyl-2-[2-[1-(4-ethyl-2-methylphenyl)isoquinolin-2-ium-2-yl]ethenyl]phenyl]-2-[2-(4-methoxypent-3-en-2-yloxy)ethyl]isoquinolin-2-ium

C45H48N2O2+2 — CID 123622521

IUPAC1-[4-ethyl-2-[2-[1-(4-ethyl-2-methylphenyl)isoquinolin-2-ium-2-yl]ethenyl]phenyl]-2-[2-(4-methoxypent-3-en-2-yloxy)ethyl]isoquinolin-2-ium
SMILESCCc1ccc(-c2c3ccccc3cc[n+]2C=Cc2cc(CC)ccc2-c2c3ccccc3cc[n+]2CCOC(C)C=C(C)OC)c(C)c1
InChIInChI=1S/C45H48N2O2/c1-7-35-17-19-40(32(3)29-35)44-41-15-11-9-13-37(41)21-24-46(44)26-23-39-31-36(8-2)18-20-43(39)45-42-16-12-10-14-38(42)22-25-47(45)27-28-49-34(5)30-33(4)48-6/h9-26,29-31,34H,7-8,27-28H2,1-6H3/q+2
InChIKeyKNGNWQWRIJIDPM-UHFFFAOYSA-N
MW648.89 g/mol
LogP9.92
Rot. Bonds12

About 1-[4-ethyl-2-[2-[1-(4-ethyl-2-methylphenyl)isoquinolin-2-ium-2-yl]ethenyl]phenyl]-2-[2-(4-methoxypent-3-en-2-yloxy)ethyl]isoquinolin-2-ium

1-[4-ethyl-2-[2-[1-(4-ethyl-2-methylphenyl)isoquinolin-2-ium-2-yl]ethenyl]phenyl]-2-[2-(4-methoxypent-3-en-2-yloxy)ethyl]isoquinolin-2-ium (PubChem CID 123622521) has the molecular formula C45H48N2O2+2 and a molecular weight of 648.89 g/mol. Its IUPAC name is 1-[4-ethyl-2-[2-[1-(4-ethyl-2-methylphenyl)isoquinolin-2-ium-2-yl]ethenyl]phenyl]-2-[2-(4-methoxypent-3-en-2-yloxy)ethyl]isoquinolin-2-ium.

Molecular Properties

Compound Name1-[4-ethyl-2-[2-[1-(4-ethyl-2-methylphenyl)isoquinolin-2-ium-2-yl]ethenyl]phenyl]-2-[2-(4-methoxypent-3-en-2-yloxy)ethyl]isoquinolin-2-ium
PubChem CID123622521
Molecular FormulaC45H48N2O2+2
Molecular Weight648.89 g/mol
Exact Mass648.37
IUPAC Name1-[4-ethyl-2-[2-[1-(4-ethyl-2-methylphenyl)isoquinolin-2-ium-2-yl]ethenyl]phenyl]-2-[2-(4-methoxypent-3-en-2-yloxy)ethyl]isoquinolin-2-ium
SMILESCCc1ccc(-c2c3ccccc3cc[n+]2C=Cc2cc(CC)ccc2-c2c3ccccc3cc[n+]2CCOC(C)C=C(C)OC)c(C)c1
InChIInChI=1S/C45H48N2O2/c1-7-35-17-19-40(32(3)29-35)44-41-15-11-9-13-37(41)21-24-46(44)26-23-39-31-36(8-2)18-20-43(39)45-42-16-12-10-14-38(42)22-25-47(45)27-28-49-34(5)30-33(4)48-6/h9-26,29-31,34H,7-8,27-28H2,1-6H3/q+2
InChIKeyKNGNWQWRIJIDPM-UHFFFAOYSA-N
XLogP9.92
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.89
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[4-ethyl-2-[2-[1-(4-ethyl-2-methylphenyl)isoquinolin-2-ium-2-yl]ethenyl]phenyl]-2-[2-(4-methoxypent-3-en-2-yloxy)ethyl]isoquinolin-2-ium with MolForge

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Related Compounds

CID 58986761
CID 58986761
(3-methyl-4-quinolin-2-ylphenyl)methanol
CID 170986628
1-(4-fluoro-2,3,5-trimethylphenyl)-7-[2-[1-(4-fluoro-2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-2-methylisoquinolin-2-ium
CID 170384740
2-[4-[(E)-2-anthracen-9-ylethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine
CID 23787833
(E)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6129417
9-[1-[2-[1-(4-ethylphenoxy)ethoxy]ethoxy]ethyl]anthracene
CID 87510412
2-[1-(2,3-dimethylphenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139740482
methyl 2-(6-ethyl-4-methylquinolin-2-yl)acetate
CID 59382493
N-[[4-(4-ethylphenyl)-3-methylphenyl]methyl]propan-2-amine
CID 66480830
11-(4-butyl-2,6-dimethylphenyl)-8,8-diethyl-6-(4-methoxypent-3-en-2-yloxy)-1-methyl-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium
CID 123163423
(1S)-1-(6-ethylnaphthalen-1-yl)-N-[[(1S)-1-naphthalen-1-ylethyl]amino]phosphanylethanamine
CID 166826151
2-(4-ethyl-2-methylphenyl)-1-methyl-4-phenylpyridin-1-ium
CID 123231632

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-2-[2-[1-(4-ethyl-2-methylphenyl)isoquinolin-2-ium-2-yl]ethenyl]phenyl]-2-[2-(4-methoxypent-3-en-2-yloxy)ethyl]isoquinolin-2-ium?
The IUPAC name of 1-[4-ethyl-2-[2-[1-(4-ethyl-2-methylphenyl)isoquinolin-2-ium-2-yl]ethenyl]phenyl]-2-[2-(4-methoxypent-3-en-2-yloxy)ethyl]isoquinolin-2-ium (CID 123622521) is 1-[4-ethyl-2-[2-[1-(4-ethyl-2-methylphenyl)isoquinolin-2-ium-2-yl]ethenyl]phenyl]-2-[2-(4-methoxypent-3-en-2-yloxy)ethyl]isoquinolin-2-ium.
What is the SMILES notation for 1-[4-ethyl-2-[2-[1-(4-ethyl-2-methylphenyl)isoquinolin-2-ium-2-yl]ethenyl]phenyl]-2-[2-(4-methoxypent-3-en-2-yloxy)ethyl]isoquinolin-2-ium?
The canonical SMILES for 1-[4-ethyl-2-[2-[1-(4-ethyl-2-methylphenyl)isoquinolin-2-ium-2-yl]ethenyl]phenyl]-2-[2-(4-methoxypent-3-en-2-yloxy)ethyl]isoquinolin-2-ium is CCc1ccc(-c2c3ccccc3cc[n+]2C=Cc2cc(CC)ccc2-c2c3ccccc3cc[n+]2CCOC(C)C=C(C)OC)c(C)c1.
What is the InChIKey of 1-[4-ethyl-2-[2-[1-(4-ethyl-2-methylphenyl)isoquinolin-2-ium-2-yl]ethenyl]phenyl]-2-[2-(4-methoxypent-3-en-2-yloxy)ethyl]isoquinolin-2-ium?
The InChIKey is KNGNWQWRIJIDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N2O2/c1-7-35-17-19-40(32(3)29-35)44-41-15-11-9-13-37(41)21-24-46(44)26-23-39-31-36(8-2)18-20-43(39)45-42-16-12-10-14-38(42)22-25-47(45)27-28-49-34(5)30-33(4)48-6/h9-26,29-31,34H,7-8,27-28H2,1-6H3/q+2.
What are the key properties of 1-[4-ethyl-2-[2-[1-(4-ethyl-2-methylphenyl)isoquinolin-2-ium-2-yl]ethenyl]phenyl]-2-[2-(4-methoxypent-3-en-2-yloxy)ethyl]isoquinolin-2-ium?
1-[4-ethyl-2-[2-[1-(4-ethyl-2-methylphenyl)isoquinolin-2-ium-2-yl]ethenyl]phenyl]-2-[2-(4-methoxypent-3-en-2-yloxy)ethyl]isoquinolin-2-ium has a molecular weight of 648.89 g/mol, XLogP of 9.92, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-2-[2-[1-(4-ethyl-2-methylphenyl)isoquinolin-2-ium-2-yl]ethenyl]phenyl]-2-[2-(4-methoxypent-3-en-2-yloxy)ethyl]isoquinolin-2-ium is sourced from PubChem (CID 123622521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).