(4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-amino-3-(4-methoxyphenyl)propanoate;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide

C165H256BrIN12O9S5+6 — CID 158026492

IUPAC(4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-amino-3-(4-methoxyphenyl)propanoate;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide
SMILESCCC(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CN1CCC(N2CCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC([N+](C)(C)C)CC1.COc1ccc(CC(N)C(=O)OC(C)(C)C)cc1.COc1ccc(N2CCCCC2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.[Br-]
InChIInChI=1S/C21H28I.C18H23OS.C14H21NO3.C12H17NO.4C12H15OS.3C11H22N2.C10H20N2.C9H21N2.BrH/c1-6-16(3)17-8-12-19(13-9-17)22-20-14-10-18(11-15-20)21(4,5)7-2;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-14(2,3)18-13(16)12(15)9-10-5-7-11(17-4)8-6-10;1-14-12-7-5-11(6-8-12)13-9-3-2-4-10-13;4*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;3*1-12-9-5-11(6-10-12)13-7-3-2-4-8-13;1-11-8-4-10(5-9-11)12-6-2-3-7-12;1-10-7-5-9(6-8-10)11(2,3)4;/h8-16H,6-7H2,1-5H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;5-8,12H,9,15H2,1-4H3;5-8H,2-4,9-10H2,1H3;4*1-3,6-7H,4-5,8-10H2;3*11H,2-10H2,1H3;10H,2-9H2,1H3;9H,5-8H2,1-4H3;1H/q2*+1;;;4*+1;;;;;+1;/p-1
InChIKeyFRPJKWKDZVQVTA-UHFFFAOYSA-M
MW2919.08 g/mol
LogP25.19
Rot. Bonds34

About (4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-amino-3-(4-methoxyphenyl)propanoate;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide

(4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-amino-3-(4-methoxyphenyl)propanoate;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide (PubChem CID 158026492) has the molecular formula C165H256BrIN12O9S5+6 and a molecular weight of 2919.08 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-amino-3-(4-methoxyphenyl)propanoate;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide.

Molecular Properties

Compound Name(4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-amino-3-(4-methoxyphenyl)propanoate;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide
PubChem CID158026492
Molecular FormulaC165H256BrIN12O9S5+6
Molecular Weight2919.08 g/mol
Exact Mass2915.67
IUPAC Name(4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-amino-3-(4-methoxyphenyl)propanoate;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide
SMILESCCC(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CN1CCC(N2CCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC([N+](C)(C)C)CC1.COc1ccc(CC(N)C(=O)OC(C)(C)C)cc1.COc1ccc(N2CCCCC2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.[Br-]
InChIInChI=1S/C21H28I.C18H23OS.C14H21NO3.C12H17NO.4C12H15OS.3C11H22N2.C10H20N2.C9H21N2.BrH/c1-6-16(3)17-8-12-19(13-9-17)22-20-14-10-18(11-15-20)21(4,5)7-2;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-14(2,3)18-13(16)12(15)9-10-5-7-11(17-4)8-6-10;1-14-12-7-5-11(6-8-12)13-9-3-2-4-10-13;4*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;3*1-12-9-5-11(6-10-12)13-7-3-2-4-8-13;1-11-8-4-10(5-9-11)12-6-2-3-7-12;1-10-7-5-9(6-8-10)11(2,3)4;/h8-16H,6-7H2,1-5H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;5-8,12H,9,15H2,1-4H3;5-8H,2-4,9-10H2,1H3;4*1-3,6-7H,4-5,8-10H2;3*11H,2-10H2,1H3;10H,2-9H2,1H3;9H,5-8H2,1-4H3;1H/q2*+1;;;4*+1;;;;;+1;/p-1
InChIKeyFRPJKWKDZVQVTA-UHFFFAOYSA-M
XLogP25.19
TPSA180.69 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002919.08
LogP ≤ 525.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-amino-3-(4-methoxyphenyl)propanoate;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-amino-3-(4-methoxyphenyl)propanoate;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide?
The IUPAC name of (4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-amino-3-(4-methoxyphenyl)propanoate;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide (CID 158026492) is (4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-amino-3-(4-methoxyphenyl)propanoate;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide.
What is the SMILES notation for (4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-amino-3-(4-methoxyphenyl)propanoate;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide?
The canonical SMILES for (4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-amino-3-(4-methoxyphenyl)propanoate;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide is CCC(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CN1CCC(N2CCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC([N+](C)(C)C)CC1.COc1ccc(CC(N)C(=O)OC(C)(C)C)cc1.COc1ccc(N2CCCCC2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.[Br-].
What is the InChIKey of (4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-amino-3-(4-methoxyphenyl)propanoate;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide?
The InChIKey is FRPJKWKDZVQVTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28I.C18H23OS.C14H21NO3.C12H17NO.4C12H15OS.3C11H22N2.C10H20N2.C9H21N2.BrH/c1-6-16(3)17-8-12-19(13-9-17)22-20-14-10-18(11-15-20)21(4,5)7-2;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-14(2,3)18-13(16)12(15)9-10-5-7-11(17-4)8-6-10;1-14-12-7-5-11(6-8-12)13-9-3-2-4-10-13;4*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;3*1-12-9-5-11(6-10-12)13-7-3-2-4-8-13;1-11-8-4-10(5-9-11)12-6-2-3-7-12;1-10-7-5-9(6-8-10)11(2,3)4;/h8-16H,6-7H2,1-5H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;5-8,12H,9,15H2,1-4H3;5-8H,2-4,9-10H2,1H3;4*1-3,6-7H,4-5,8-10H2;3*11H,2-10H2,1H3;10H,2-9H2,1H3;9H,5-8H2,1-4H3;1H/q2*+1;;;4*+1;;;;;+1;/p-1.
What are the key properties of (4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-amino-3-(4-methoxyphenyl)propanoate;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide?
(4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-amino-3-(4-methoxyphenyl)propanoate;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide has a molecular weight of 2919.08 g/mol, XLogP of 25.19, 34 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-amino-3-(4-methoxyphenyl)propanoate;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide is sourced from PubChem (CID 158026492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).