5-(3-cyclohexylphenyl)-1-methyl-2-[(2R)-2-methylcyclopropyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-5-[3-(trideuteriomethyl)phenyl]pyridin-1-ium

C73H88N4+4 — CID 160760681

IUPAC5-(3-cyclohexylphenyl)-1-methyl-2-[(2R)-2-methylcyclopropyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-5-[3-(trideuteriomethyl)phenyl]pyridin-1-ium
SMILESC[C@@H]1CC1c1ccc(-c2cccc(C3CCCCC3)c2)c[n+]1C.[2H]C([2H])([2H])c1cccc(-c2cc[n+](C)c(C3C[C@H]3C)c2)c1.[2H]C([2H])([2H])c1cccc(-c2ccc(C3C[C@H]3C)[n+](C)c2)c1.[2H]C([2H])([2H])c1ccccc1-c1cc[n+](C)c(C2C[C@H]2C)c1
InChIInChI=1S/C22H28N.3C17H20N/c1-16-13-21(16)22-12-11-20(15-23(22)2)19-10-6-9-18(14-19)17-7-4-3-5-8-17;1-12-5-4-6-14(9-12)15-7-8-18(3)17(11-15)16-10-13(16)2;1-12-5-4-6-14(9-12)15-7-8-17(18(3)11-15)16-10-13(16)2;1-12-6-4-5-7-15(12)14-8-9-18(3)17(11-14)16-10-13(16)2/h6,9-12,14-17,21H,3-5,7-8,13H2,1-2H3;3*4-9,11,13,16H,10H2,1-3H3/q4*+1/t16-,21?;3*13-,16?/m1111/s1/i;3*1D3
InChIKeyGGIKQRYHSXMECI-CVNDFPAISA-N
MW1030.59 g/mol
LogP16.18
Rot. Bonds12

About 5-(3-cyclohexylphenyl)-1-methyl-2-[(2R)-2-methylcyclopropyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-5-[3-(trideuteriomethyl)phenyl]pyridin-1-ium

5-(3-cyclohexylphenyl)-1-methyl-2-[(2R)-2-methylcyclopropyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-5-[3-(trideuteriomethyl)phenyl]pyridin-1-ium (PubChem CID 160760681) has the molecular formula C73H88N4+4 and a molecular weight of 1030.59 g/mol. Its IUPAC name is 5-(3-cyclohexylphenyl)-1-methyl-2-[(2R)-2-methylcyclopropyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-5-[3-(trideuteriomethyl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name5-(3-cyclohexylphenyl)-1-methyl-2-[(2R)-2-methylcyclopropyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-5-[3-(trideuteriomethyl)phenyl]pyridin-1-ium
PubChem CID160760681
Molecular FormulaC73H88N4+4
Molecular Weight1030.59 g/mol
Exact Mass1029.76
IUPAC Name5-(3-cyclohexylphenyl)-1-methyl-2-[(2R)-2-methylcyclopropyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-5-[3-(trideuteriomethyl)phenyl]pyridin-1-ium
SMILESC[C@@H]1CC1c1ccc(-c2cccc(C3CCCCC3)c2)c[n+]1C.[2H]C([2H])([2H])c1cccc(-c2cc[n+](C)c(C3C[C@H]3C)c2)c1.[2H]C([2H])([2H])c1cccc(-c2ccc(C3C[C@H]3C)[n+](C)c2)c1.[2H]C([2H])([2H])c1ccccc1-c1cc[n+](C)c(C2C[C@H]2C)c1
InChIInChI=1S/C22H28N.3C17H20N/c1-16-13-21(16)22-12-11-20(15-23(22)2)19-10-6-9-18(14-19)17-7-4-3-5-8-17;1-12-5-4-6-14(9-12)15-7-8-18(3)17(11-15)16-10-13(16)2;1-12-5-4-6-14(9-12)15-7-8-17(18(3)11-15)16-10-13(16)2;1-12-6-4-5-7-15(12)14-8-9-18(3)17(11-14)16-10-13(16)2/h6,9-12,14-17,21H,3-5,7-8,13H2,1-2H3;3*4-9,11,13,16H,10H2,1-3H3/q4*+1/t16-,21?;3*13-,16?/m1111/s1/i;3*1D3
InChIKeyGGIKQRYHSXMECI-CVNDFPAISA-N
XLogP16.18
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.59
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-(3-cyclohexylphenyl)-1-methyl-2-[(2R)-2-methylcyclopropyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-5-[3-(trideuteriomethyl)phenyl]pyridin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclohexylphenyl)-1-methyl-2-[(2R)-2-methylcyclopropyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-5-[3-(trideuteriomethyl)phenyl]pyridin-1-ium?
The IUPAC name of 5-(3-cyclohexylphenyl)-1-methyl-2-[(2R)-2-methylcyclopropyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-5-[3-(trideuteriomethyl)phenyl]pyridin-1-ium (CID 160760681) is 5-(3-cyclohexylphenyl)-1-methyl-2-[(2R)-2-methylcyclopropyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-5-[3-(trideuteriomethyl)phenyl]pyridin-1-ium.
What is the SMILES notation for 5-(3-cyclohexylphenyl)-1-methyl-2-[(2R)-2-methylcyclopropyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-5-[3-(trideuteriomethyl)phenyl]pyridin-1-ium?
The canonical SMILES for 5-(3-cyclohexylphenyl)-1-methyl-2-[(2R)-2-methylcyclopropyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-5-[3-(trideuteriomethyl)phenyl]pyridin-1-ium is C[C@@H]1CC1c1ccc(-c2cccc(C3CCCCC3)c2)c[n+]1C.[2H]C([2H])([2H])c1cccc(-c2cc[n+](C)c(C3C[C@H]3C)c2)c1.[2H]C([2H])([2H])c1cccc(-c2ccc(C3C[C@H]3C)[n+](C)c2)c1.[2H]C([2H])([2H])c1ccccc1-c1cc[n+](C)c(C2C[C@H]2C)c1.
What is the InChIKey of 5-(3-cyclohexylphenyl)-1-methyl-2-[(2R)-2-methylcyclopropyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-5-[3-(trideuteriomethyl)phenyl]pyridin-1-ium?
The InChIKey is GGIKQRYHSXMECI-CVNDFPAISA-N. The full InChI is InChI=1S/C22H28N.3C17H20N/c1-16-13-21(16)22-12-11-20(15-23(22)2)19-10-6-9-18(14-19)17-7-4-3-5-8-17;1-12-5-4-6-14(9-12)15-7-8-18(3)17(11-15)16-10-13(16)2;1-12-5-4-6-14(9-12)15-7-8-17(18(3)11-15)16-10-13(16)2;1-12-6-4-5-7-15(12)14-8-9-18(3)17(11-14)16-10-13(16)2/h6,9-12,14-17,21H,3-5,7-8,13H2,1-2H3;3*4-9,11,13,16H,10H2,1-3H3/q4*+1/t16-,21?;3*13-,16?/m1111/s1/i;3*1D3.
What are the key properties of 5-(3-cyclohexylphenyl)-1-methyl-2-[(2R)-2-methylcyclopropyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-5-[3-(trideuteriomethyl)phenyl]pyridin-1-ium?
5-(3-cyclohexylphenyl)-1-methyl-2-[(2R)-2-methylcyclopropyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-5-[3-(trideuteriomethyl)phenyl]pyridin-1-ium has a molecular weight of 1030.59 g/mol, XLogP of 16.18, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyclohexylphenyl)-1-methyl-2-[(2R)-2-methylcyclopropyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-5-[3-(trideuteriomethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 160760681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).