1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2-(2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;2,3-dimethyl-6-pentan-3-yl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium

C137H157N6OS+5 — CID 157364994

IUPAC1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2-(2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;2,3-dimethyl-6-pentan-3-yl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium
SMILESCCC(CC)c1ccc2c(-c3cc4c(cc3C)-c3ccccc3C4(C)C)[n+](C)c(C)cc2c1.CCC(CC)c1ccc2c(-c3cc4c(cc3C)c3ccccc3n4C(C)C)[n+](C)c(C)cc2c1.CCC(CC)c1ccc2c(-c3cc4occc4cc3C)[n+](C)c(C)cc2c1.CCC(CC)c1ccc2c(-c3cc4sccc4cc3C)[n+](C)c(C)cc2c1.[2H]c1cc([2H])c(C)c(-c2c3ccc(C(CC)CC)cc3cc(C)[n+]2C)c1
InChIInChI=1S/C32H37N2.C32H36N.C25H28NO.C25H28NS.C23H28N/c1-8-23(9-2)24-14-15-26-25(18-24)17-22(6)33(7)32(26)28-19-31-29(16-21(28)5)27-12-10-11-13-30(27)34(31)20(3)4;1-8-22(9-2)23-14-15-25-24(18-23)17-21(4)33(7)31(25)27-19-30-28(16-20(27)3)26-12-10-11-13-29(26)32(30,5)6;2*1-6-18(7-2)19-8-9-22-21(14-19)13-17(4)26(5)25(22)23-15-24-20(10-11-27-24)12-16(23)3;1-6-18(7-2)19-12-13-22-20(15-19)14-17(4)24(5)23(22)21-11-9-8-10-16(21)3/h10-20,23H,8-9H2,1-7H3;10-19,22H,8-9H2,1-7H3;2*8-15,18H,6-7H2,1-5H3;8-15,18H,6-7H2,1-5H3/q5*+1/i;;;;9D,10D
InChIKeyKULCZUNLPOBSQB-ZIPBOKRCSA-N
MW1937.88 g/mol
LogP36.21
Rot. Bonds21

About 1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2-(2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;2,3-dimethyl-6-pentan-3-yl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium

1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2-(2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;2,3-dimethyl-6-pentan-3-yl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium (PubChem CID 157364994) has the molecular formula C137H157N6OS+5 and a molecular weight of 1937.88 g/mol. Its IUPAC name is 1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2-(2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;2,3-dimethyl-6-pentan-3-yl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium.

Molecular Properties

Compound Name1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2-(2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;2,3-dimethyl-6-pentan-3-yl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium
PubChem CID157364994
Molecular FormulaC137H157N6OS+5
Molecular Weight1937.88 g/mol
Exact Mass1936.22
IUPAC Name1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2-(2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;2,3-dimethyl-6-pentan-3-yl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium
SMILESCCC(CC)c1ccc2c(-c3cc4c(cc3C)-c3ccccc3C4(C)C)[n+](C)c(C)cc2c1.CCC(CC)c1ccc2c(-c3cc4c(cc3C)c3ccccc3n4C(C)C)[n+](C)c(C)cc2c1.CCC(CC)c1ccc2c(-c3cc4occc4cc3C)[n+](C)c(C)cc2c1.CCC(CC)c1ccc2c(-c3cc4sccc4cc3C)[n+](C)c(C)cc2c1.[2H]c1cc([2H])c(C)c(-c2c3ccc(C(CC)CC)cc3cc(C)[n+]2C)c1
InChIInChI=1S/C32H37N2.C32H36N.C25H28NO.C25H28NS.C23H28N/c1-8-23(9-2)24-14-15-26-25(18-24)17-22(6)33(7)32(26)28-19-31-29(16-21(28)5)27-12-10-11-13-30(27)34(31)20(3)4;1-8-22(9-2)23-14-15-25-24(18-23)17-21(4)33(7)31(25)27-19-30-28(16-20(27)3)26-12-10-11-13-29(26)32(30,5)6;2*1-6-18(7-2)19-8-9-22-21(14-19)13-17(4)26(5)25(22)23-15-24-20(10-11-27-24)12-16(23)3;1-6-18(7-2)19-12-13-22-20(15-19)14-17(4)24(5)23(22)21-11-9-8-10-16(21)3/h10-20,23H,8-9H2,1-7H3;10-19,22H,8-9H2,1-7H3;2*8-15,18H,6-7H2,1-5H3;8-15,18H,6-7H2,1-5H3/q5*+1/i;;;;9D,10D
InChIKeyKULCZUNLPOBSQB-ZIPBOKRCSA-N
XLogP36.21
TPSA37.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms145
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001937.88
LogP ≤ 536.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2-(2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;2,3-dimethyl-6-pentan-3-yl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium with MolForge

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Related Compounds

9-[4-[4-(3-dibenzofuran-2-yl-9H-fluoren-9-yl)phenyl]phenyl]-3-dibenzothiophen-2-ylcarbazole
CID 57997668
2-[9-(4-Dibenzofuran-2-ylphenyl)-4b,8a-dihydrocarbazol-2-yl]-9-(4-dibenzothiophen-2-ylphenyl)carbazole
CID 68206715
5-(7-Dibenzofuran-2-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 90191430
12-(7-Dibenzofuran-2-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 90191523
9-(2-Dibenzofuran-2-ylphenyl)-27,27-dimethyl-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 117725998
2-Dibenzofuran-4-yl-5-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylindeno[2,1-b]carbazole
CID 117731844
12-(1-Benzothiophen-3-yl)-16-phenyl-7-oxa-16-azahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,5,8,10,12,14,17,19,21,23-undecaene
CID 117878352
12-Dibenzothiophen-4-yl-22-phenyl-7-oxa-22-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene
CID 117878359
12-(1-Benzothiophen-3-yl)-22-phenyl-7-oxa-22-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene
CID 117878361
12-Dibenzothiophen-4-yl-16-phenyl-7-oxa-16-azahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,5,8,10,12,14,17,19,21,23-undecaene
CID 117878363
3-(11-Naphthalen-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole
CID 117878375
3-(7-Oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole
CID 117878382

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2-(2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;2,3-dimethyl-6-pentan-3-yl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium?
The IUPAC name of 1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2-(2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;2,3-dimethyl-6-pentan-3-yl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium (CID 157364994) is 1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2-(2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;2,3-dimethyl-6-pentan-3-yl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium.
What is the SMILES notation for 1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2-(2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;2,3-dimethyl-6-pentan-3-yl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium?
The canonical SMILES for 1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2-(2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;2,3-dimethyl-6-pentan-3-yl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium is CCC(CC)c1ccc2c(-c3cc4c(cc3C)-c3ccccc3C4(C)C)[n+](C)c(C)cc2c1.CCC(CC)c1ccc2c(-c3cc4c(cc3C)c3ccccc3n4C(C)C)[n+](C)c(C)cc2c1.CCC(CC)c1ccc2c(-c3cc4occc4cc3C)[n+](C)c(C)cc2c1.CCC(CC)c1ccc2c(-c3cc4sccc4cc3C)[n+](C)c(C)cc2c1.[2H]c1cc([2H])c(C)c(-c2c3ccc(C(CC)CC)cc3cc(C)[n+]2C)c1.
What is the InChIKey of 1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2-(2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;2,3-dimethyl-6-pentan-3-yl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium?
The InChIKey is KULCZUNLPOBSQB-ZIPBOKRCSA-N. The full InChI is InChI=1S/C32H37N2.C32H36N.C25H28NO.C25H28NS.C23H28N/c1-8-23(9-2)24-14-15-26-25(18-24)17-22(6)33(7)32(26)28-19-31-29(16-21(28)5)27-12-10-11-13-30(27)34(31)20(3)4;1-8-22(9-2)23-14-15-25-24(18-23)17-21(4)33(7)31(25)27-19-30-28(16-20(27)3)26-12-10-11-13-29(26)32(30,5)6;2*1-6-18(7-2)19-8-9-22-21(14-19)13-17(4)26(5)25(22)23-15-24-20(10-11-27-24)12-16(23)3;1-6-18(7-2)19-12-13-22-20(15-19)14-17(4)24(5)23(22)21-11-9-8-10-16(21)3/h10-20,23H,8-9H2,1-7H3;10-19,22H,8-9H2,1-7H3;2*8-15,18H,6-7H2,1-5H3;8-15,18H,6-7H2,1-5H3/q5*+1/i;;;;9D,10D.
What are the key properties of 1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2-(2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;2,3-dimethyl-6-pentan-3-yl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium?
1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2-(2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;2,3-dimethyl-6-pentan-3-yl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium has a molecular weight of 1937.88 g/mol, XLogP of 36.21, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2-(2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;2,3-dimethyl-6-pentan-3-yl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium is sourced from PubChem (CID 157364994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).