(4-aminophenyl)sulfonyl-heptylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;N-[4-[(dimethylamino)methyl]phenyl]sulfonyloctanimidate;4-methyl-2,6-di(propan-2-yl)aniline;tetrakis(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboximidate

C120H160F3N11O11S9+2 — CID 161461728

About (4-aminophenyl)sulfonyl-heptylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;N-[4-[(dimethylamino)methyl]phenyl]sulfonyloctanimidate;4-methyl-2,6-di(propan-2-yl)aniline;tetrakis(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboximidate

(4-aminophenyl)sulfonyl-heptylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;N-[4-[(dimethylamino)methyl]phenyl]sulfonyloctanimidate;4-methyl-2,6-di(propan-2-yl)aniline;tetrakis(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboximidate (PubChem CID 161461728) has the molecular formula C120H160F3N11O11S9+2 and a molecular weight of 2278.26 g/mol. Its IUPAC name is (4-aminophenyl)sulfonyl-heptylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;N-[4-[(dimethylamino)methyl]phenyl]sulfonyloctanimidate;4-methyl-2,6-di(propan-2-yl)aniline;tetrakis(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboximidate.

Molecular Properties

• Compound Name: (4-aminophenyl)sulfonyl-heptylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;N-[4-[(dimethylamino)methyl]phenyl]sulfonyloctanimidate;4-methyl-2,6-di(propan-2-yl)aniline;tetrakis(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboximidate
• PubChem CID: 161461728
• Molecular Formula: C120H160F3N11O11S9+2
• Molecular Weight: 2278.26 g/mol
• Exact Mass: 2275.97
• IUPAC Name: (4-aminophenyl)sulfonyl-heptylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;N-[4-[(dimethylamino)methyl]phenyl]sulfonyloctanimidate;4-methyl-2,6-di(propan-2-yl)aniline;tetrakis(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboximidate
• SMILES: CCCCCCCC([O-])=NS(=O)(=O)c1ccc(CN(C)C)cc1.CCCCCCCS(=O)(=O)[N-]S(=O)(=O)c1ccc(N)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.Cc1cc(C(C)C)c(N)c(C(C)C)c1.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.O=S(=O)(N=C([O-])c1cccnc1)C(F)(F)F
• InChI: InChI=1S/C18H23OS.C17H28N2O3S.C13H21N2O4S2.4C13H16NS.C13H21N.C7H5F3N2O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-5-6-7-8-9-17(20)18-23(21,22)16-12-10-15(11-13-16)14-19(2)3;1-2-3-4-5-6-11-20(16,17)15-21(18,19)13-9-7-12(14)8-10-13;4*1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-8(2)11-6-10(5)7-12(9(3)4)13(11)14;8-7(9,10)16(14,15)12-6(13)5-2-1-3-11-4-5/h4-5,8-11H,2-3,6-7,12-14H2,1H3;10-13H,4-9,14H2,1-3H3,(H,18,20);7-10H,2-6,11,14H2,1H3;4*2-3,6-7,10H,4-5,8-9H2,1H3;6-9H,14H2,1-5H3;1-4H,(H,12,13)/q+1;;-1;4*+1;;/p-2
• InChIKey: WBXDESDLZHSHTK-UHFFFAOYSA-L
• XLogP: 25.64
• TPSA: 318.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2278.26
LogP ≤ 5	25.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)sulfonyl-heptylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;N-[4-[(dimethylamino)methyl]phenyl]sulfonyloctanimidate;4-methyl-2,6-di(propan-2-yl)aniline;tetrakis(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboximidate?

The IUPAC name of (4-aminophenyl)sulfonyl-heptylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;N-[4-[(dimethylamino)methyl]phenyl]sulfonyloctanimidate;4-methyl-2,6-di(propan-2-yl)aniline;tetrakis(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboximidate (CID 161461728) is (4-aminophenyl)sulfonyl-heptylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;N-[4-[(dimethylamino)methyl]phenyl]sulfonyloctanimidate;4-methyl-2,6-di(propan-2-yl)aniline;tetrakis(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboximidate.

What is the SMILES notation for (4-aminophenyl)sulfonyl-heptylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;N-[4-[(dimethylamino)methyl]phenyl]sulfonyloctanimidate;4-methyl-2,6-di(propan-2-yl)aniline;tetrakis(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboximidate?

The canonical SMILES for (4-aminophenyl)sulfonyl-heptylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;N-[4-[(dimethylamino)methyl]phenyl]sulfonyloctanimidate;4-methyl-2,6-di(propan-2-yl)aniline;tetrakis(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboximidate is CCCCCCCC([O-])=NS(=O)(=O)c1ccc(CN(C)C)cc1.CCCCCCCS(=O)(=O)[N-]S(=O)(=O)c1ccc(N)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.Cc1cc(C(C)C)c(N)c(C(C)C)c1.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.O=S(=O)(N=C([O-])c1cccnc1)C(F)(F)F.

What is the InChIKey of (4-aminophenyl)sulfonyl-heptylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;N-[4-[(dimethylamino)methyl]phenyl]sulfonyloctanimidate;4-methyl-2,6-di(propan-2-yl)aniline;tetrakis(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboximidate?

The InChIKey is WBXDESDLZHSHTK-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H23OS.C17H28N2O3S.C13H21N2O4S2.4C13H16NS.C13H21N.C7H5F3N2O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-5-6-7-8-9-17(20)18-23(21,22)16-12-10-15(11-13-16)14-19(2)3;1-2-3-4-5-6-11-20(16,17)15-21(18,19)13-9-7-12(14)8-10-13;4*1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-8(2)11-6-10(5)7-12(9(3)4)13(11)14;8-7(9,10)16(14,15)12-6(13)5-2-1-3-11-4-5/h4-5,8-11H,2-3,6-7,12-14H2,1H3;10-13H,4-9,14H2,1-3H3,(H,18,20);7-10H,2-6,11,14H2,1H3;4*2-3,6-7,10H,4-5,8-9H2,1H3;6-9H,14H2,1-5H3;1-4H,(H,12,13)/q+1;;-1;4*+1;;/p-2.

What are the key properties of (4-aminophenyl)sulfonyl-heptylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;N-[4-[(dimethylamino)methyl]phenyl]sulfonyloctanimidate;4-methyl-2,6-di(propan-2-yl)aniline;tetrakis(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboximidate?

(4-aminophenyl)sulfonyl-heptylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;N-[4-[(dimethylamino)methyl]phenyl]sulfonyloctanimidate;4-methyl-2,6-di(propan-2-yl)aniline;tetrakis(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboximidate has a molecular weight of 2278.26 g/mol, XLogP of 25.64, 32 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminophenyl)sulfonyl-heptylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;N-[4-[(dimethylamino)methyl]phenyl]sulfonyloctanimidate;4-methyl-2,6-di(propan-2-yl)aniline;tetrakis(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboximidate is sourced from PubChem (CID 161461728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).