benzenesulfinate;5-tert-butyl-2,3-dihydro-1H-inden-2-amine;1-(6-tert-butylnaphthalen-2-yl)-4-(diethylamino)butan-1-one;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;(4-tert-butylquinolin-7-yl)methanamine;3-tert-butylquinoxalin-2-amine;2-[(3-tert-butylquinoxalin-2-yl)amino]-N-methylbenzamide;1-(3-tert-butylquinoxalin-2-yl)butan-2-one;7-tert-butylspiro[1,4-dihydro-1,4-benzodiazepine-3,1'-cyclopropane]-2,5-dione;6-tert-butyl-1,2,3,4-tetrahydroquinoline;1-(6-tert-butyl-1,2,3,4-tetrahydroquinolin-2-yl)propan-1-one

C163H212N21O9S2- — CID 161108828

About benzenesulfinate;5-tert-butyl-2,3-dihydro-1H-inden-2-amine;1-(6-tert-butylnaphthalen-2-yl)-4-(diethylamino)butan-1-one;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;(4-tert-butylquinolin-7-yl)methanamine;3-tert-butylquinoxalin-2-amine;2-[(3-tert-butylquinoxalin-2-yl)amino]-N-methylbenzamide;1-(3-tert-butylquinoxalin-2-yl)butan-2-one;7-tert-butylspiro[1,4-dihydro-1,4-benzodiazepine-3,1'-cyclopropane]-2,5-dione;6-tert-butyl-1,2,3,4-tetrahydroquinoline;1-(6-tert-butyl-1,2,3,4-tetrahydroquinolin-2-yl)propan-1-one

benzenesulfinate;5-tert-butyl-2,3-dihydro-1H-inden-2-amine;1-(6-tert-butylnaphthalen-2-yl)-4-(diethylamino)butan-1-one;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;(4-tert-butylquinolin-7-yl)methanamine;3-tert-butylquinoxalin-2-amine;2-[(3-tert-butylquinoxalin-2-yl)amino]-N-methylbenzamide;1-(3-tert-butylquinoxalin-2-yl)butan-2-one;7-tert-butylspiro[1,4-dihydro-1,4-benzodiazepine-3,1'-cyclopropane]-2,5-dione;6-tert-butyl-1,2,3,4-tetrahydroquinoline;1-(6-tert-butyl-1,2,3,4-tetrahydroquinolin-2-yl)propan-1-one (PubChem CID 161108828) has the molecular formula C163H212N21O9S2- and a molecular weight of 2673.76 g/mol. Its IUPAC name is benzenesulfinate;5-tert-butyl-2,3-dihydro-1H-inden-2-amine;1-(6-tert-butylnaphthalen-2-yl)-4-(diethylamino)butan-1-one;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;(4-tert-butylquinolin-7-yl)methanamine;3-tert-butylquinoxalin-2-amine;2-[(3-tert-butylquinoxalin-2-yl)amino]-N-methylbenzamide;1-(3-tert-butylquinoxalin-2-yl)butan-2-one;7-tert-butylspiro[1,4-dihydro-1,4-benzodiazepine-3,1'-cyclopropane]-2,5-dione;6-tert-butyl-1,2,3,4-tetrahydroquinoline;1-(6-tert-butyl-1,2,3,4-tetrahydroquinolin-2-yl)propan-1-one.

Molecular Properties

• Compound Name: benzenesulfinate;5-tert-butyl-2,3-dihydro-1H-inden-2-amine;1-(6-tert-butylnaphthalen-2-yl)-4-(diethylamino)butan-1-one;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;(4-tert-butylquinolin-7-yl)methanamine;3-tert-butylquinoxalin-2-amine;2-[(3-tert-butylquinoxalin-2-yl)amino]-N-methylbenzamide;1-(3-tert-butylquinoxalin-2-yl)butan-2-one;7-tert-butylspiro[1,4-dihydro-1,4-benzodiazepine-3,1'-cyclopropane]-2,5-dione;6-tert-butyl-1,2,3,4-tetrahydroquinoline;1-(6-tert-butyl-1,2,3,4-tetrahydroquinolin-2-yl)propan-1-one
• PubChem CID: 161108828
• Molecular Formula: C163H212N21O9S2-
• Molecular Weight: 2673.76 g/mol
• Exact Mass: 2671.62
• IUPAC Name: benzenesulfinate;5-tert-butyl-2,3-dihydro-1H-inden-2-amine;1-(6-tert-butylnaphthalen-2-yl)-4-(diethylamino)butan-1-one;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;(4-tert-butylquinolin-7-yl)methanamine;3-tert-butylquinoxalin-2-amine;2-[(3-tert-butylquinoxalin-2-yl)amino]-N-methylbenzamide;1-(3-tert-butylquinoxalin-2-yl)butan-2-one;7-tert-butylspiro[1,4-dihydro-1,4-benzodiazepine-3,1'-cyclopropane]-2,5-dione;6-tert-butyl-1,2,3,4-tetrahydroquinoline;1-(6-tert-butyl-1,2,3,4-tetrahydroquinolin-2-yl)propan-1-one
• SMILES: CC(C)(C)c1ccc2c(c1)C(=O)NC1(CC1)C(=O)N2.CC(C)(C)c1ccc2c(c1)CC(N)C2.CC(C)(C)c1ccc2c(c1)CCCN2.CC(C)(C)c1ccnc2cc(CN)ccc12.CC(C)(C)c1nc2ccccc2nc1N.CC(C)(C)c1ncnc2sc(C(=O)NC3CCCNC3)cc12.CCC(=O)C1CCc2cc(C(C)(C)C)ccc2N1.CCC(=O)Cc1nc2ccccc2nc1C(C)(C)C.CCN(CC)CCCC(=O)c1ccc2cc(C(C)(C)C)ccc2c1.CNC(=O)c1ccccc1Nc1nc2ccccc2nc1C(C)(C)C.O=S([O-])c1ccccc1
• InChI: InChI=1S/C22H31NO.C20H22N4O.C16H22N4OS.C16H20N2O.C16H23NO.C15H18N2O2.C14H18N2.2C13H19N.C12H15N3.C6H6O2S/c1-6-23(7-2)14-8-9-21(24)19-11-10-18-16-20(22(3,4)5)13-12-17(18)15-19;1-20(2,3)17-18(24-16-12-8-7-11-15(16)22-17)23-14-10-6-5-9-13(14)19(25)21-4;1-16(2,3)13-11-7-12(22-15(11)19-9-18-13)14(21)20-10-5-4-6-17-8-10;1-5-11(19)10-14-15(16(2,3)4)18-13-9-7-6-8-12(13)17-14;1-5-15(18)14-8-6-11-10-12(16(2,3)4)7-9-13(11)17-14;1-14(2,3)9-4-5-11-10(8-9)12(18)17-15(6-7-15)13(19)16-11;1-14(2,3)12-6-7-16-13-8-10(9-15)4-5-11(12)13;1-13(2,3)11-5-4-9-7-12(14)8-10(9)6-11;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-12(2,3)10-11(13)15-9-7-5-4-6-8(9)14-10;7-9(8)6-4-2-1-3-5-6/h10-13,15-16H,6-9,14H2,1-5H3;5-12H,1-4H3,(H,21,25)(H,23,24);7,9-10,17H,4-6,8H2,1-3H3,(H,20,21);6-9H,5,10H2,1-4H3;7,9-10,14,17H,5-6,8H2,1-4H3;4-5,8H,6-7H2,1-3H3,(H,16,19)(H,17,18);4-8H,9,15H2,1-3H3;4-6,12H,7-8,14H2,1-3H3;6-7,9,14H,4-5,8H2,1-3H3;4-7H,1-3H3,(H2,13,15);1-5H,(H,7,8)/p-1
• InChIKey: WLHYGKCKMZAZFT-UHFFFAOYSA-M
• XLogP: 33.46
• TPSA: 453.17 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2673.76
LogP ≤ 5	33.46
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzenesulfinate;5-tert-butyl-2,3-dihydro-1H-inden-2-amine;1-(6-tert-butylnaphthalen-2-yl)-4-(diethylamino)butan-1-one;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;(4-tert-butylquinolin-7-yl)methanamine;3-tert-butylquinoxalin-2-amine;2-[(3-tert-butylquinoxalin-2-yl)amino]-N-methylbenzamide;1-(3-tert-butylquinoxalin-2-yl)butan-2-one;7-tert-butylspiro[1,4-dihydro-1,4-benzodiazepine-3,1'-cyclopropane]-2,5-dione;6-tert-butyl-1,2,3,4-tetrahydroquinoline;1-(6-tert-butyl-1,2,3,4-tetrahydroquinolin-2-yl)propan-1-one?

The IUPAC name of benzenesulfinate;5-tert-butyl-2,3-dihydro-1H-inden-2-amine;1-(6-tert-butylnaphthalen-2-yl)-4-(diethylamino)butan-1-one;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;(4-tert-butylquinolin-7-yl)methanamine;3-tert-butylquinoxalin-2-amine;2-[(3-tert-butylquinoxalin-2-yl)amino]-N-methylbenzamide;1-(3-tert-butylquinoxalin-2-yl)butan-2-one;7-tert-butylspiro[1,4-dihydro-1,4-benzodiazepine-3,1'-cyclopropane]-2,5-dione;6-tert-butyl-1,2,3,4-tetrahydroquinoline;1-(6-tert-butyl-1,2,3,4-tetrahydroquinolin-2-yl)propan-1-one (CID 161108828) is benzenesulfinate;5-tert-butyl-2,3-dihydro-1H-inden-2-amine;1-(6-tert-butylnaphthalen-2-yl)-4-(diethylamino)butan-1-one;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;(4-tert-butylquinolin-7-yl)methanamine;3-tert-butylquinoxalin-2-amine;2-[(3-tert-butylquinoxalin-2-yl)amino]-N-methylbenzamide;1-(3-tert-butylquinoxalin-2-yl)butan-2-one;7-tert-butylspiro[1,4-dihydro-1,4-benzodiazepine-3,1'-cyclopropane]-2,5-dione;6-tert-butyl-1,2,3,4-tetrahydroquinoline;1-(6-tert-butyl-1,2,3,4-tetrahydroquinolin-2-yl)propan-1-one.

What is the SMILES notation for benzenesulfinate;5-tert-butyl-2,3-dihydro-1H-inden-2-amine;1-(6-tert-butylnaphthalen-2-yl)-4-(diethylamino)butan-1-one;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;(4-tert-butylquinolin-7-yl)methanamine;3-tert-butylquinoxalin-2-amine;2-[(3-tert-butylquinoxalin-2-yl)amino]-N-methylbenzamide;1-(3-tert-butylquinoxalin-2-yl)butan-2-one;7-tert-butylspiro[1,4-dihydro-1,4-benzodiazepine-3,1'-cyclopropane]-2,5-dione;6-tert-butyl-1,2,3,4-tetrahydroquinoline;1-(6-tert-butyl-1,2,3,4-tetrahydroquinolin-2-yl)propan-1-one?

The canonical SMILES for benzenesulfinate;5-tert-butyl-2,3-dihydro-1H-inden-2-amine;1-(6-tert-butylnaphthalen-2-yl)-4-(diethylamino)butan-1-one;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;(4-tert-butylquinolin-7-yl)methanamine;3-tert-butylquinoxalin-2-amine;2-[(3-tert-butylquinoxalin-2-yl)amino]-N-methylbenzamide;1-(3-tert-butylquinoxalin-2-yl)butan-2-one;7-tert-butylspiro[1,4-dihydro-1,4-benzodiazepine-3,1'-cyclopropane]-2,5-dione;6-tert-butyl-1,2,3,4-tetrahydroquinoline;1-(6-tert-butyl-1,2,3,4-tetrahydroquinolin-2-yl)propan-1-one is CC(C)(C)c1ccc2c(c1)C(=O)NC1(CC1)C(=O)N2.CC(C)(C)c1ccc2c(c1)CC(N)C2.CC(C)(C)c1ccc2c(c1)CCCN2.CC(C)(C)c1ccnc2cc(CN)ccc12.CC(C)(C)c1nc2ccccc2nc1N.CC(C)(C)c1ncnc2sc(C(=O)NC3CCCNC3)cc12.CCC(=O)C1CCc2cc(C(C)(C)C)ccc2N1.CCC(=O)Cc1nc2ccccc2nc1C(C)(C)C.CCN(CC)CCCC(=O)c1ccc2cc(C(C)(C)C)ccc2c1.CNC(=O)c1ccccc1Nc1nc2ccccc2nc1C(C)(C)C.O=S([O-])c1ccccc1.

What is the InChIKey of benzenesulfinate;5-tert-butyl-2,3-dihydro-1H-inden-2-amine;1-(6-tert-butylnaphthalen-2-yl)-4-(diethylamino)butan-1-one;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;(4-tert-butylquinolin-7-yl)methanamine;3-tert-butylquinoxalin-2-amine;2-[(3-tert-butylquinoxalin-2-yl)amino]-N-methylbenzamide;1-(3-tert-butylquinoxalin-2-yl)butan-2-one;7-tert-butylspiro[1,4-dihydro-1,4-benzodiazepine-3,1'-cyclopropane]-2,5-dione;6-tert-butyl-1,2,3,4-tetrahydroquinoline;1-(6-tert-butyl-1,2,3,4-tetrahydroquinolin-2-yl)propan-1-one?

The InChIKey is WLHYGKCKMZAZFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H31NO.C20H22N4O.C16H22N4OS.C16H20N2O.C16H23NO.C15H18N2O2.C14H18N2.2C13H19N.C12H15N3.C6H6O2S/c1-6-23(7-2)14-8-9-21(24)19-11-10-18-16-20(22(3,4)5)13-12-17(18)15-19;1-20(2,3)17-18(24-16-12-8-7-11-15(16)22-17)23-14-10-6-5-9-13(14)19(25)21-4;1-16(2,3)13-11-7-12(22-15(11)19-9-18-13)14(21)20-10-5-4-6-17-8-10;1-5-11(19)10-14-15(16(2,3)4)18-13-9-7-6-8-12(13)17-14;1-5-15(18)14-8-6-11-10-12(16(2,3)4)7-9-13(11)17-14;1-14(2,3)9-4-5-11-10(8-9)12(18)17-15(6-7-15)13(19)16-11;1-14(2,3)12-6-7-16-13-8-10(9-15)4-5-11(12)13;1-13(2,3)11-5-4-9-7-12(14)8-10(9)6-11;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-12(2,3)10-11(13)15-9-7-5-4-6-8(9)14-10;7-9(8)6-4-2-1-3-5-6/h10-13,15-16H,6-9,14H2,1-5H3;5-12H,1-4H3,(H,21,25)(H,23,24);7,9-10,17H,4-6,8H2,1-3H3,(H,20,21);6-9H,5,10H2,1-4H3;7,9-10,14,17H,5-6,8H2,1-4H3;4-5,8H,6-7H2,1-3H3,(H,16,19)(H,17,18);4-8H,9,15H2,1-3H3;4-6,12H,7-8,14H2,1-3H3;6-7,9,14H,4-5,8H2,1-3H3;4-7H,1-3H3,(H2,13,15);1-5H,(H,7,8)/p-1.

What are the key properties of benzenesulfinate;5-tert-butyl-2,3-dihydro-1H-inden-2-amine;1-(6-tert-butylnaphthalen-2-yl)-4-(diethylamino)butan-1-one;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;(4-tert-butylquinolin-7-yl)methanamine;3-tert-butylquinoxalin-2-amine;2-[(3-tert-butylquinoxalin-2-yl)amino]-N-methylbenzamide;1-(3-tert-butylquinoxalin-2-yl)butan-2-one;7-tert-butylspiro[1,4-dihydro-1,4-benzodiazepine-3,1'-cyclopropane]-2,5-dione;6-tert-butyl-1,2,3,4-tetrahydroquinoline;1-(6-tert-butyl-1,2,3,4-tetrahydroquinolin-2-yl)propan-1-one?

benzenesulfinate;5-tert-butyl-2,3-dihydro-1H-inden-2-amine;1-(6-tert-butylnaphthalen-2-yl)-4-(diethylamino)butan-1-one;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;(4-tert-butylquinolin-7-yl)methanamine;3-tert-butylquinoxalin-2-amine;2-[(3-tert-butylquinoxalin-2-yl)amino]-N-methylbenzamide;1-(3-tert-butylquinoxalin-2-yl)butan-2-one;7-tert-butylspiro[1,4-dihydro-1,4-benzodiazepine-3,1'-cyclopropane]-2,5-dione;6-tert-butyl-1,2,3,4-tetrahydroquinoline;1-(6-tert-butyl-1,2,3,4-tetrahydroquinolin-2-yl)propan-1-one has a molecular weight of 2673.76 g/mol, XLogP of 33.46, 19 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfinate;5-tert-butyl-2,3-dihydro-1H-inden-2-amine;1-(6-tert-butylnaphthalen-2-yl)-4-(diethylamino)butan-1-one;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;(4-tert-butylquinolin-7-yl)methanamine;3-tert-butylquinoxalin-2-amine;2-[(3-tert-butylquinoxalin-2-yl)amino]-N-methylbenzamide;1-(3-tert-butylquinoxalin-2-yl)butan-2-one;7-tert-butylspiro[1,4-dihydro-1,4-benzodiazepine-3,1'-cyclopropane]-2,5-dione;6-tert-butyl-1,2,3,4-tetrahydroquinoline;1-(6-tert-butyl-1,2,3,4-tetrahydroquinolin-2-yl)propan-1-one is sourced from PubChem (CID 161108828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).