3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-[2-methyl-3,5-di(propan-2-yl)phenyl]benzo[g]isoquinolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylbenzo[g]isoquinolin-2-ium-3-yl)aniline

C95H95N5O+4 — CID 158528848

IUPAC3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-[2-methyl-3,5-di(propan-2-yl)phenyl]benzo[g]isoquinolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylbenzo[g]isoquinolin-2-ium-3-yl)aniline
SMILESCOc1ccc(C)c(-c2cc3cc4ccccc4cc3c[n+]2C)c1.Cc1c(-c2cc3cc4ccccc4cc3c[n+]2C)cc(C(C)C)cc1C(C)C.Cc1cc(C)c(C)c(-c2cc3cc4ccccc4cc3c[n+]2C)c1.Cc1ccc(N(C)C)cc1-c1cc2cc3ccccc3cc2c[n+]1C
InChIInChI=1S/C27H30N.C23H23N2.C23H22N.C22H20NO/c1-17(2)22-13-25(18(3)4)19(5)26(14-22)27-15-23-11-20-9-7-8-10-21(20)12-24(23)16-28(27)6;1-16-9-10-21(24(2)3)14-22(16)23-13-19-11-17-7-5-6-8-18(17)12-20(19)15-25(23)4;1-15-9-16(2)17(3)22(10-15)23-13-20-11-18-7-5-6-8-19(18)12-21(20)14-24(23)4;1-15-8-9-20(24-3)13-21(15)22-12-18-10-16-6-4-5-7-17(16)11-19(18)14-23(22)2/h7-18H,1-6H3;5-15H,1-4H3;5-14H,1-4H3;4-14H,1-3H3/q4*+1
InChIKeySRSCYBMMLPUDFH-UHFFFAOYSA-N
MW1322.84 g/mol
LogP22.11
Rot. Bonds8

About 3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-[2-methyl-3,5-di(propan-2-yl)phenyl]benzo[g]isoquinolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylbenzo[g]isoquinolin-2-ium-3-yl)aniline

3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-[2-methyl-3,5-di(propan-2-yl)phenyl]benzo[g]isoquinolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylbenzo[g]isoquinolin-2-ium-3-yl)aniline (PubChem CID 158528848) has the molecular formula C95H95N5O+4 and a molecular weight of 1322.84 g/mol. Its IUPAC name is 3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-[2-methyl-3,5-di(propan-2-yl)phenyl]benzo[g]isoquinolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylbenzo[g]isoquinolin-2-ium-3-yl)aniline.

Molecular Properties

Compound Name3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-[2-methyl-3,5-di(propan-2-yl)phenyl]benzo[g]isoquinolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylbenzo[g]isoquinolin-2-ium-3-yl)aniline
PubChem CID158528848
Molecular FormulaC95H95N5O+4
Molecular Weight1322.84 g/mol
Exact Mass1321.75
IUPAC Name3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-[2-methyl-3,5-di(propan-2-yl)phenyl]benzo[g]isoquinolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylbenzo[g]isoquinolin-2-ium-3-yl)aniline
SMILESCOc1ccc(C)c(-c2cc3cc4ccccc4cc3c[n+]2C)c1.Cc1c(-c2cc3cc4ccccc4cc3c[n+]2C)cc(C(C)C)cc1C(C)C.Cc1cc(C)c(C)c(-c2cc3cc4ccccc4cc3c[n+]2C)c1.Cc1ccc(N(C)C)cc1-c1cc2cc3ccccc3cc2c[n+]1C
InChIInChI=1S/C27H30N.C23H23N2.C23H22N.C22H20NO/c1-17(2)22-13-25(18(3)4)19(5)26(14-22)27-15-23-11-20-9-7-8-10-21(20)12-24(23)16-28(27)6;1-16-9-10-21(24(2)3)14-22(16)23-13-19-11-17-7-5-6-8-18(17)12-20(19)15-25(23)4;1-15-9-16(2)17(3)22(10-15)23-13-20-11-18-7-5-6-8-19(18)12-21(20)14-24(23)4;1-15-8-9-20(24-3)13-21(15)22-12-18-10-16-6-4-5-7-17(16)11-19(18)14-23(22)2/h7-18H,1-6H3;5-15H,1-4H3;5-14H,1-4H3;4-14H,1-3H3/q4*+1
InChIKeySRSCYBMMLPUDFH-UHFFFAOYSA-N
XLogP22.11
TPSA27.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001322.84
LogP ≤ 522.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-[2-methyl-3,5-di(propan-2-yl)phenyl]benzo[g]isoquinolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylbenzo[g]isoquinolin-2-ium-3-yl)aniline with MolForge

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Related Compounds

5-methyl-2-propan-2-yl-6-(2,3,5-trimethylphenyl)-[1,3]thiazolo[5,4-c]pyridin-5-ium
CID 123988664
6-methoxy-2-(2,3,5-trimethylphenyl)quinoline
CID 58871166
4-[[4-(dimethylamino)-2-methylphenyl]-(4-methoxyphenyl)methyl]-N,N,3-trimethylaniline
CID 54484016
[6-(2,5-dimethylphenyl)-1-methyl-4-propan-2-ylpyridin-1-ium-3-yl]-trimethylgermane
CID 157253376
3-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 176592433
3-deuterio-2,7-dimethyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
CID 155639306
6-methoxy-N,N-dimethylnaphthalen-2-amine
CID 117043645
4-tert-butyl-1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium
CID 164727662
[4-(dimethylamino)phenyl]-(4-methoxyphenyl)-(2-propan-2-ylphenyl)methanol
CID 101076280
2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 123915658
4-methoxy-2-phenyl-1-propan-2-ylbenzene
CID 118344819
N-(4-methoxyphenyl)-3,5-dimethyl-N-propan-2-ylaniline
CID 59308365

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-[2-methyl-3,5-di(propan-2-yl)phenyl]benzo[g]isoquinolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylbenzo[g]isoquinolin-2-ium-3-yl)aniline?
The IUPAC name of 3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-[2-methyl-3,5-di(propan-2-yl)phenyl]benzo[g]isoquinolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylbenzo[g]isoquinolin-2-ium-3-yl)aniline (CID 158528848) is 3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-[2-methyl-3,5-di(propan-2-yl)phenyl]benzo[g]isoquinolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylbenzo[g]isoquinolin-2-ium-3-yl)aniline.
What is the SMILES notation for 3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-[2-methyl-3,5-di(propan-2-yl)phenyl]benzo[g]isoquinolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylbenzo[g]isoquinolin-2-ium-3-yl)aniline?
The canonical SMILES for 3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-[2-methyl-3,5-di(propan-2-yl)phenyl]benzo[g]isoquinolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylbenzo[g]isoquinolin-2-ium-3-yl)aniline is COc1ccc(C)c(-c2cc3cc4ccccc4cc3c[n+]2C)c1.Cc1c(-c2cc3cc4ccccc4cc3c[n+]2C)cc(C(C)C)cc1C(C)C.Cc1cc(C)c(C)c(-c2cc3cc4ccccc4cc3c[n+]2C)c1.Cc1ccc(N(C)C)cc1-c1cc2cc3ccccc3cc2c[n+]1C.
What is the InChIKey of 3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-[2-methyl-3,5-di(propan-2-yl)phenyl]benzo[g]isoquinolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylbenzo[g]isoquinolin-2-ium-3-yl)aniline?
The InChIKey is SRSCYBMMLPUDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N.C23H23N2.C23H22N.C22H20NO/c1-17(2)22-13-25(18(3)4)19(5)26(14-22)27-15-23-11-20-9-7-8-10-21(20)12-24(23)16-28(27)6;1-16-9-10-21(24(2)3)14-22(16)23-13-19-11-17-7-5-6-8-18(17)12-20(19)15-25(23)4;1-15-9-16(2)17(3)22(10-15)23-13-20-11-18-7-5-6-8-19(18)12-21(20)14-24(23)4;1-15-8-9-20(24-3)13-21(15)22-12-18-10-16-6-4-5-7-17(16)11-19(18)14-23(22)2/h7-18H,1-6H3;5-15H,1-4H3;5-14H,1-4H3;4-14H,1-3H3/q4*+1.
What are the key properties of 3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-[2-methyl-3,5-di(propan-2-yl)phenyl]benzo[g]isoquinolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylbenzo[g]isoquinolin-2-ium-3-yl)aniline?
3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-[2-methyl-3,5-di(propan-2-yl)phenyl]benzo[g]isoquinolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylbenzo[g]isoquinolin-2-ium-3-yl)aniline has a molecular weight of 1322.84 g/mol, XLogP of 22.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-[2-methyl-3,5-di(propan-2-yl)phenyl]benzo[g]isoquinolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylbenzo[g]isoquinolin-2-ium-3-yl)aniline is sourced from PubChem (CID 158528848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).