2-ethyl-6-(1-ethylpyridin-1-ium-4-yl)-7-methylisoquinolin-2-ium;3-[6-[1-(2-formyloxyethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]propanoic acid;2-[6-[1-(isocyanomethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]acetonitrile;4-[[6-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]methyl]benzonitrile;2-[6-(1-propylpyridin-1-ium-4-yl)isoquinolin-2-ium-2-yl]ethylphosphonic acid

C106H101N14O7P+10 — CID 161202520

IUPAC2-ethyl-6-(1-ethylpyridin-1-ium-4-yl)-7-methylisoquinolin-2-ium;3-[6-[1-(2-formyloxyethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]propanoic acid;2-[6-[1-(isocyanomethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]acetonitrile;4-[[6-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]methyl]benzonitrile;2-[6-(1-propylpyridin-1-ium-4-yl)isoquinolin-2-ium-2-yl]ethylphosphonic acid
SMILESCCC[n+]1ccc(-c2ccc3c[n+](CCP(=O)(O)O)ccc3c2)cc1.CC[n+]1ccc(-c2cc3cc[n+](CC)cc3cc2C)cc1.O=COCC[n+]1ccc(-c2ccc3c[n+](CCC(=O)O)ccc3c2)cc1.[C-]#[N+]C[n+]1ccc(-c2ccc3c[n+](CC#N)ccc3c2)cc1.[C-]#[N+]c1ccc(C[n+]2ccc(-c3ccc4c[n+](Cc5ccc(C#N)cc5)ccc4c3)cc2)cc1
InChIInChI=1S/C30H22N4.C20H19N2O4.C19H21N2O3P.C19H22N2.C18H14N4/c1-32-30-10-6-25(7-11-30)20-33-15-12-26(13-16-33)27-8-9-29-22-34(17-14-28(29)18-27)21-24-4-2-23(19-31)3-5-24;23-15-26-12-11-21-7-3-16(4-8-21)17-1-2-19-14-22(10-6-20(24)25)9-5-18(19)13-17;1-2-8-20-9-5-16(6-10-20)17-3-4-19-15-21(11-7-18(19)14-17)12-13-25(22,23)24;1-4-20-9-6-16(7-10-20)19-13-17-8-11-21(5-2)14-18(17)12-15(19)3;1-20-14-22-9-4-15(5-10-22)16-2-3-18-13-21(11-7-19)8-6-17(18)12-16/h2-18,22H,20-21H2;1-5,7-9,13-15H,6,10-12H2;3-7,9-11,14-15H,2,8,12-13H2,1H3;6-14H,4-5H2,1-3H3;2-6,8-10,12-13H,11,14H2/q+2;+1;;2*+2/p+3
InChIKeyXFPCXIQCOGQFHP-UHFFFAOYSA-Q
MW1714.04 g/mol
LogP15.91
Rot. Bonds25

About 2-ethyl-6-(1-ethylpyridin-1-ium-4-yl)-7-methylisoquinolin-2-ium;3-[6-[1-(2-formyloxyethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]propanoic acid;2-[6-[1-(isocyanomethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]acetonitrile;4-[[6-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]methyl]benzonitrile;2-[6-(1-propylpyridin-1-ium-4-yl)isoquinolin-2-ium-2-yl]ethylphosphonic acid

2-ethyl-6-(1-ethylpyridin-1-ium-4-yl)-7-methylisoquinolin-2-ium;3-[6-[1-(2-formyloxyethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]propanoic acid;2-[6-[1-(isocyanomethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]acetonitrile;4-[[6-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]methyl]benzonitrile;2-[6-(1-propylpyridin-1-ium-4-yl)isoquinolin-2-ium-2-yl]ethylphosphonic acid (PubChem CID 161202520) has the molecular formula C106H101N14O7P+10 and a molecular weight of 1714.04 g/mol. Its IUPAC name is 2-ethyl-6-(1-ethylpyridin-1-ium-4-yl)-7-methylisoquinolin-2-ium;3-[6-[1-(2-formyloxyethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]propanoic acid;2-[6-[1-(isocyanomethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]acetonitrile;4-[[6-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]methyl]benzonitrile;2-[6-(1-propylpyridin-1-ium-4-yl)isoquinolin-2-ium-2-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-ethyl-6-(1-ethylpyridin-1-ium-4-yl)-7-methylisoquinolin-2-ium;3-[6-[1-(2-formyloxyethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]propanoic acid;2-[6-[1-(isocyanomethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]acetonitrile;4-[[6-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]methyl]benzonitrile;2-[6-(1-propylpyridin-1-ium-4-yl)isoquinolin-2-ium-2-yl]ethylphosphonic acid
PubChem CID161202520
Molecular FormulaC106H101N14O7P+10
Molecular Weight1714.04 g/mol
Exact Mass1712.77
IUPAC Name2-ethyl-6-(1-ethylpyridin-1-ium-4-yl)-7-methylisoquinolin-2-ium;3-[6-[1-(2-formyloxyethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]propanoic acid;2-[6-[1-(isocyanomethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]acetonitrile;4-[[6-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]methyl]benzonitrile;2-[6-(1-propylpyridin-1-ium-4-yl)isoquinolin-2-ium-2-yl]ethylphosphonic acid
SMILESCCC[n+]1ccc(-c2ccc3c[n+](CCP(=O)(O)O)ccc3c2)cc1.CC[n+]1ccc(-c2cc3cc[n+](CC)cc3cc2C)cc1.O=COCC[n+]1ccc(-c2ccc3c[n+](CCC(=O)O)ccc3c2)cc1.[C-]#[N+]C[n+]1ccc(-c2ccc3c[n+](CC#N)ccc3c2)cc1.[C-]#[N+]c1ccc(C[n+]2ccc(-c3ccc4c[n+](Cc5ccc(C#N)cc5)ccc4c3)cc2)cc1
InChIInChI=1S/C30H22N4.C20H19N2O4.C19H21N2O3P.C19H22N2.C18H14N4/c1-32-30-10-6-25(7-11-30)20-33-15-12-26(13-16-33)27-8-9-29-22-34(17-14-28(29)18-27)21-24-4-2-23(19-31)3-5-24;23-15-26-12-11-21-7-3-16(4-8-21)17-1-2-19-14-22(10-6-20(24)25)9-5-18(19)13-17;1-2-8-20-9-5-16(6-10-20)17-3-4-19-15-21(11-7-18(19)14-17)12-13-25(22,23)24;1-4-20-9-6-16(7-10-20)19-13-17-8-11-21(5-2)14-18(17)12-15(19)3;1-20-14-22-9-4-15(5-10-22)16-2-3-18-13-21(11-7-19)8-6-17(18)12-16/h2-18,22H,20-21H2;1-5,7-9,13-15H,6,10-12H2;3-7,9-11,14-15H,2,8,12-13H2,1H3;6-14H,4-5H2,1-3H3;2-6,8-10,12-13H,11,14H2/q+2;+1;;2*+2/p+3
InChIKeyXFPCXIQCOGQFHP-UHFFFAOYSA-Q
XLogP15.91
TPSA216.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001714.04
LogP ≤ 515.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-ethyl-6-(1-ethylpyridin-1-ium-4-yl)-7-methylisoquinolin-2-ium;3-[6-[1-(2-formyloxyethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]propanoic acid;2-[6-[1-(isocyanomethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]acetonitrile;4-[[6-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]methyl]benzonitrile;2-[6-(1-propylpyridin-1-ium-4-yl)isoquinolin-2-ium-2-yl]ethylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(1-ethylpyridin-1-ium-4-yl)-7-methylisoquinolin-2-ium;3-[6-[1-(2-formyloxyethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]propanoic acid;2-[6-[1-(isocyanomethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]acetonitrile;4-[[6-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]methyl]benzonitrile;2-[6-(1-propylpyridin-1-ium-4-yl)isoquinolin-2-ium-2-yl]ethylphosphonic acid?
The IUPAC name of 2-ethyl-6-(1-ethylpyridin-1-ium-4-yl)-7-methylisoquinolin-2-ium;3-[6-[1-(2-formyloxyethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]propanoic acid;2-[6-[1-(isocyanomethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]acetonitrile;4-[[6-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]methyl]benzonitrile;2-[6-(1-propylpyridin-1-ium-4-yl)isoquinolin-2-ium-2-yl]ethylphosphonic acid (CID 161202520) is 2-ethyl-6-(1-ethylpyridin-1-ium-4-yl)-7-methylisoquinolin-2-ium;3-[6-[1-(2-formyloxyethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]propanoic acid;2-[6-[1-(isocyanomethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]acetonitrile;4-[[6-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]methyl]benzonitrile;2-[6-(1-propylpyridin-1-ium-4-yl)isoquinolin-2-ium-2-yl]ethylphosphonic acid.
What is the SMILES notation for 2-ethyl-6-(1-ethylpyridin-1-ium-4-yl)-7-methylisoquinolin-2-ium;3-[6-[1-(2-formyloxyethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]propanoic acid;2-[6-[1-(isocyanomethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]acetonitrile;4-[[6-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]methyl]benzonitrile;2-[6-(1-propylpyridin-1-ium-4-yl)isoquinolin-2-ium-2-yl]ethylphosphonic acid?
The canonical SMILES for 2-ethyl-6-(1-ethylpyridin-1-ium-4-yl)-7-methylisoquinolin-2-ium;3-[6-[1-(2-formyloxyethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]propanoic acid;2-[6-[1-(isocyanomethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]acetonitrile;4-[[6-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]methyl]benzonitrile;2-[6-(1-propylpyridin-1-ium-4-yl)isoquinolin-2-ium-2-yl]ethylphosphonic acid is CCC[n+]1ccc(-c2ccc3c[n+](CCP(=O)(O)O)ccc3c2)cc1.CC[n+]1ccc(-c2cc3cc[n+](CC)cc3cc2C)cc1.O=COCC[n+]1ccc(-c2ccc3c[n+](CCC(=O)O)ccc3c2)cc1.[C-]#[N+]C[n+]1ccc(-c2ccc3c[n+](CC#N)ccc3c2)cc1.[C-]#[N+]c1ccc(C[n+]2ccc(-c3ccc4c[n+](Cc5ccc(C#N)cc5)ccc4c3)cc2)cc1.
What is the InChIKey of 2-ethyl-6-(1-ethylpyridin-1-ium-4-yl)-7-methylisoquinolin-2-ium;3-[6-[1-(2-formyloxyethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]propanoic acid;2-[6-[1-(isocyanomethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]acetonitrile;4-[[6-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]methyl]benzonitrile;2-[6-(1-propylpyridin-1-ium-4-yl)isoquinolin-2-ium-2-yl]ethylphosphonic acid?
The InChIKey is XFPCXIQCOGQFHP-UHFFFAOYSA-Q. The full InChI is InChI=1S/C30H22N4.C20H19N2O4.C19H21N2O3P.C19H22N2.C18H14N4/c1-32-30-10-6-25(7-11-30)20-33-15-12-26(13-16-33)27-8-9-29-22-34(17-14-28(29)18-27)21-24-4-2-23(19-31)3-5-24;23-15-26-12-11-21-7-3-16(4-8-21)17-1-2-19-14-22(10-6-20(24)25)9-5-18(19)13-17;1-2-8-20-9-5-16(6-10-20)17-3-4-19-15-21(11-7-18(19)14-17)12-13-25(22,23)24;1-4-20-9-6-16(7-10-20)19-13-17-8-11-21(5-2)14-18(17)12-15(19)3;1-20-14-22-9-4-15(5-10-22)16-2-3-18-13-21(11-7-19)8-6-17(18)12-16/h2-18,22H,20-21H2;1-5,7-9,13-15H,6,10-12H2;3-7,9-11,14-15H,2,8,12-13H2,1H3;6-14H,4-5H2,1-3H3;2-6,8-10,12-13H,11,14H2/q+2;+1;;2*+2/p+3.
What are the key properties of 2-ethyl-6-(1-ethylpyridin-1-ium-4-yl)-7-methylisoquinolin-2-ium;3-[6-[1-(2-formyloxyethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]propanoic acid;2-[6-[1-(isocyanomethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]acetonitrile;4-[[6-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]methyl]benzonitrile;2-[6-(1-propylpyridin-1-ium-4-yl)isoquinolin-2-ium-2-yl]ethylphosphonic acid?
2-ethyl-6-(1-ethylpyridin-1-ium-4-yl)-7-methylisoquinolin-2-ium;3-[6-[1-(2-formyloxyethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]propanoic acid;2-[6-[1-(isocyanomethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]acetonitrile;4-[[6-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]methyl]benzonitrile;2-[6-(1-propylpyridin-1-ium-4-yl)isoquinolin-2-ium-2-yl]ethylphosphonic acid has a molecular weight of 1714.04 g/mol, XLogP of 15.91, 25 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(1-ethylpyridin-1-ium-4-yl)-7-methylisoquinolin-2-ium;3-[6-[1-(2-formyloxyethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]propanoic acid;2-[6-[1-(isocyanomethyl)pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]acetonitrile;4-[[6-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]isoquinolin-2-ium-2-yl]methyl]benzonitrile;2-[6-(1-propylpyridin-1-ium-4-yl)isoquinolin-2-ium-2-yl]ethylphosphonic acid is sourced from PubChem (CID 161202520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).