1-bromo-3-chloropropane;2-[2-[3-[(3S)-4-(4-chlorophenyl)-3-methoxycarbonylpiperidin-1-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;methyl (3S)-4-(4-chlorophenyl)-1-(3-chloropropyl)piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-[3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)piperidine-3-carboxylate;oxido(trioxo)technetium;oxotechnetium(4+);N-propyl-2-(propylamino)acetamide

C100H148BrCl7N11O18S2Tc2 — CID 161481036

IUPAC1-bromo-3-chloropropane;2-[2-[3-[(3S)-4-(4-chlorophenyl)-3-methoxycarbonylpiperidin-1-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;methyl (3S)-4-(4-chlorophenyl)-1-(3-chloropropyl)piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-[3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)piperidine-3-carboxylate;oxido(trioxo)technetium;oxotechnetium(4+);N-propyl-2-(propylamino)acetamide
SMILESCCCNC(=O)CN(CCC)CCCN1CCC(c2ccc(Cl)cc2)[C@H](C(=O)OC)C1.CCCNCC(=O)NCCC.COC(=O)[C@@H]1CN(C)CCC1c1ccc(Cl)cc1.COC(=O)[C@@H]1CN(CCCCl)CCC1c1ccc(Cl)cc1.COC(=O)[C@@H]1CN(CCCN(CC[S-])CC(=O)[N-]CC[S-])CCC1c1ccc(Cl)cc1.COC(=O)[C@@H]1CNCCC1c1ccc(Cl)cc1.ClCCCBr.O=[Tc+4].O=[Tc](=O)(=O)[O-]
InChIInChI=1S/C24H38ClN3O3.C22H34ClN3O3S2.C16H21Cl2NO2.C14H18ClNO2.C13H16ClNO2.C8H18N2O.C3H6BrCl.5O.2Tc/c1-4-12-26-23(29)18-27(13-5-2)14-6-15-28-16-11-21(22(17-28)24(30)31-3)19-7-9-20(25)10-8-19;1-29-22(28)20-15-25(11-7-19(20)17-3-5-18(23)6-4-17)9-2-10-26(12-14-31)16-21(27)24-8-13-30;1-21-16(20)15-11-19(9-2-8-17)10-7-14(15)12-3-5-13(18)6-4-12;1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10;1-17-13(16)12-8-15-7-6-11(12)9-2-4-10(14)5-3-9;1-3-5-9-7-8(11)10-6-4-2;4-2-1-3-5;;;;;;;/h7-10,21-22H,4-6,11-18H2,1-3H3,(H,26,29);3-6,19-20H,2,7-16H2,1H3,(H3,24,27,30,31);3-6,14-15H,2,7-11H2,1H3;3-6,12-13H,7-9H2,1-2H3;2-5,11-12,15H,6-8H2,1H3;9H,3-7H2,1-2H3,(H,10,11);1-3H2;;;;;;;/q;;;;;;;;;;;-1;;+4/p-3/t21?,22-;19?,20-;14?,15-;12?,13-;11?,12-;;;;;;;;;/m11111........./s1
InChIKeyNSPPHNGGLIVHLO-FBSDXSCISA-K
MW2380.55 g/mol
LogP15.31
Rot. Bonds41

About 1-bromo-3-chloropropane;2-[2-[3-[(3S)-4-(4-chlorophenyl)-3-methoxycarbonylpiperidin-1-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;methyl (3S)-4-(4-chlorophenyl)-1-(3-chloropropyl)piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-[3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)piperidine-3-carboxylate;oxido(trioxo)technetium;oxotechnetium(4+);N-propyl-2-(propylamino)acetamide

1-bromo-3-chloropropane;2-[2-[3-[(3S)-4-(4-chlorophenyl)-3-methoxycarbonylpiperidin-1-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;methyl (3S)-4-(4-chlorophenyl)-1-(3-chloropropyl)piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-[3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)piperidine-3-carboxylate;oxido(trioxo)technetium;oxotechnetium(4+);N-propyl-2-(propylamino)acetamide (PubChem CID 161481036) has the molecular formula C100H148BrCl7N11O18S2Tc2 and a molecular weight of 2380.55 g/mol. Its IUPAC name is 1-bromo-3-chloropropane;2-[2-[3-[(3S)-4-(4-chlorophenyl)-3-methoxycarbonylpiperidin-1-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;methyl (3S)-4-(4-chlorophenyl)-1-(3-chloropropyl)piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-[3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)piperidine-3-carboxylate;oxido(trioxo)technetium;oxotechnetium(4+);N-propyl-2-(propylamino)acetamide.

Molecular Properties

Compound Name1-bromo-3-chloropropane;2-[2-[3-[(3S)-4-(4-chlorophenyl)-3-methoxycarbonylpiperidin-1-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;methyl (3S)-4-(4-chlorophenyl)-1-(3-chloropropyl)piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-[3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)piperidine-3-carboxylate;oxido(trioxo)technetium;oxotechnetium(4+);N-propyl-2-(propylamino)acetamide
PubChem CID161481036
Molecular FormulaC100H148BrCl7N11O18S2Tc2
Molecular Weight2380.55 g/mol
Exact Mass2372.56
IUPAC Name1-bromo-3-chloropropane;2-[2-[3-[(3S)-4-(4-chlorophenyl)-3-methoxycarbonylpiperidin-1-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;methyl (3S)-4-(4-chlorophenyl)-1-(3-chloropropyl)piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-[3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)piperidine-3-carboxylate;oxido(trioxo)technetium;oxotechnetium(4+);N-propyl-2-(propylamino)acetamide
SMILESCCCNC(=O)CN(CCC)CCCN1CCC(c2ccc(Cl)cc2)[C@H](C(=O)OC)C1.CCCNCC(=O)NCCC.COC(=O)[C@@H]1CN(C)CCC1c1ccc(Cl)cc1.COC(=O)[C@@H]1CN(CCCCl)CCC1c1ccc(Cl)cc1.COC(=O)[C@@H]1CN(CCCN(CC[S-])CC(=O)[N-]CC[S-])CCC1c1ccc(Cl)cc1.COC(=O)[C@@H]1CNCCC1c1ccc(Cl)cc1.ClCCCBr.O=[Tc+4].O=[Tc](=O)(=O)[O-]
InChIInChI=1S/C24H38ClN3O3.C22H34ClN3O3S2.C16H21Cl2NO2.C14H18ClNO2.C13H16ClNO2.C8H18N2O.C3H6BrCl.5O.2Tc/c1-4-12-26-23(29)18-27(13-5-2)14-6-15-28-16-11-21(22(17-28)24(30)31-3)19-7-9-20(25)10-8-19;1-29-22(28)20-15-25(11-7-19(20)17-3-5-18(23)6-4-17)9-2-10-26(12-14-31)16-21(27)24-8-13-30;1-21-16(20)15-11-19(9-2-8-17)10-7-14(15)12-3-5-13(18)6-4-12;1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10;1-17-13(16)12-8-15-7-6-11(12)9-2-4-10(14)5-3-9;1-3-5-9-7-8(11)10-6-4-2;4-2-1-3-5;;;;;;;/h7-10,21-22H,4-6,11-18H2,1-3H3,(H,26,29);3-6,19-20H,2,7-16H2,1H3,(H3,24,27,30,31);3-6,14-15H,2,7-11H2,1H3;3-6,12-13H,7-9H2,1-2H3;2-5,11-12,15H,6-8H2,1H3;9H,3-7H2,1-2H3,(H,10,11);1-3H2;;;;;;;/q;;;;;;;;;;;-1;;+4/p-3/t21?,22-;19?,20-;14?,15-;12?,13-;11?,12-;;;;;;;;;/m11111........./s1
InChIKeyNSPPHNGGLIVHLO-FBSDXSCISA-K
XLogP15.31
TPSA355.71 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds41
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002380.55
LogP ≤ 515.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 1-bromo-3-chloropropane;2-[2-[3-[(3S)-4-(4-chlorophenyl)-3-methoxycarbonylpiperidin-1-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;methyl (3S)-4-(4-chlorophenyl)-1-(3-chloropropyl)piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-[3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)piperidine-3-carboxylate;oxido(trioxo)technetium;oxotechnetium(4+);N-propyl-2-(propylamino)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloropropane;2-[2-[3-[(3S)-4-(4-chlorophenyl)-3-methoxycarbonylpiperidin-1-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;methyl (3S)-4-(4-chlorophenyl)-1-(3-chloropropyl)piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-[3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)piperidine-3-carboxylate;oxido(trioxo)technetium;oxotechnetium(4+);N-propyl-2-(propylamino)acetamide?
The IUPAC name of 1-bromo-3-chloropropane;2-[2-[3-[(3S)-4-(4-chlorophenyl)-3-methoxycarbonylpiperidin-1-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;methyl (3S)-4-(4-chlorophenyl)-1-(3-chloropropyl)piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-[3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)piperidine-3-carboxylate;oxido(trioxo)technetium;oxotechnetium(4+);N-propyl-2-(propylamino)acetamide (CID 161481036) is 1-bromo-3-chloropropane;2-[2-[3-[(3S)-4-(4-chlorophenyl)-3-methoxycarbonylpiperidin-1-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;methyl (3S)-4-(4-chlorophenyl)-1-(3-chloropropyl)piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-[3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)piperidine-3-carboxylate;oxido(trioxo)technetium;oxotechnetium(4+);N-propyl-2-(propylamino)acetamide.
What is the SMILES notation for 1-bromo-3-chloropropane;2-[2-[3-[(3S)-4-(4-chlorophenyl)-3-methoxycarbonylpiperidin-1-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;methyl (3S)-4-(4-chlorophenyl)-1-(3-chloropropyl)piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-[3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)piperidine-3-carboxylate;oxido(trioxo)technetium;oxotechnetium(4+);N-propyl-2-(propylamino)acetamide?
The canonical SMILES for 1-bromo-3-chloropropane;2-[2-[3-[(3S)-4-(4-chlorophenyl)-3-methoxycarbonylpiperidin-1-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;methyl (3S)-4-(4-chlorophenyl)-1-(3-chloropropyl)piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-[3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)piperidine-3-carboxylate;oxido(trioxo)technetium;oxotechnetium(4+);N-propyl-2-(propylamino)acetamide is CCCNC(=O)CN(CCC)CCCN1CCC(c2ccc(Cl)cc2)[C@H](C(=O)OC)C1.CCCNCC(=O)NCCC.COC(=O)[C@@H]1CN(C)CCC1c1ccc(Cl)cc1.COC(=O)[C@@H]1CN(CCCCl)CCC1c1ccc(Cl)cc1.COC(=O)[C@@H]1CN(CCCN(CC[S-])CC(=O)[N-]CC[S-])CCC1c1ccc(Cl)cc1.COC(=O)[C@@H]1CNCCC1c1ccc(Cl)cc1.ClCCCBr.O=[Tc+4].O=[Tc](=O)(=O)[O-].
What is the InChIKey of 1-bromo-3-chloropropane;2-[2-[3-[(3S)-4-(4-chlorophenyl)-3-methoxycarbonylpiperidin-1-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;methyl (3S)-4-(4-chlorophenyl)-1-(3-chloropropyl)piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-[3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)piperidine-3-carboxylate;oxido(trioxo)technetium;oxotechnetium(4+);N-propyl-2-(propylamino)acetamide?
The InChIKey is NSPPHNGGLIVHLO-FBSDXSCISA-K. The full InChI is InChI=1S/C24H38ClN3O3.C22H34ClN3O3S2.C16H21Cl2NO2.C14H18ClNO2.C13H16ClNO2.C8H18N2O.C3H6BrCl.5O.2Tc/c1-4-12-26-23(29)18-27(13-5-2)14-6-15-28-16-11-21(22(17-28)24(30)31-3)19-7-9-20(25)10-8-19;1-29-22(28)20-15-25(11-7-19(20)17-3-5-18(23)6-4-17)9-2-10-26(12-14-31)16-21(27)24-8-13-30;1-21-16(20)15-11-19(9-2-8-17)10-7-14(15)12-3-5-13(18)6-4-12;1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10;1-17-13(16)12-8-15-7-6-11(12)9-2-4-10(14)5-3-9;1-3-5-9-7-8(11)10-6-4-2;4-2-1-3-5;;;;;;;/h7-10,21-22H,4-6,11-18H2,1-3H3,(H,26,29);3-6,19-20H,2,7-16H2,1H3,(H3,24,27,30,31);3-6,14-15H,2,7-11H2,1H3;3-6,12-13H,7-9H2,1-2H3;2-5,11-12,15H,6-8H2,1H3;9H,3-7H2,1-2H3,(H,10,11);1-3H2;;;;;;;/q;;;;;;;;;;;-1;;+4/p-3/t21?,22-;19?,20-;14?,15-;12?,13-;11?,12-;;;;;;;;;/m11111........./s1.
What are the key properties of 1-bromo-3-chloropropane;2-[2-[3-[(3S)-4-(4-chlorophenyl)-3-methoxycarbonylpiperidin-1-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;methyl (3S)-4-(4-chlorophenyl)-1-(3-chloropropyl)piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-[3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)piperidine-3-carboxylate;oxido(trioxo)technetium;oxotechnetium(4+);N-propyl-2-(propylamino)acetamide?
1-bromo-3-chloropropane;2-[2-[3-[(3S)-4-(4-chlorophenyl)-3-methoxycarbonylpiperidin-1-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;methyl (3S)-4-(4-chlorophenyl)-1-(3-chloropropyl)piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-[3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)piperidine-3-carboxylate;oxido(trioxo)technetium;oxotechnetium(4+);N-propyl-2-(propylamino)acetamide has a molecular weight of 2380.55 g/mol, XLogP of 15.31, 41 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloropropane;2-[2-[3-[(3S)-4-(4-chlorophenyl)-3-methoxycarbonylpiperidin-1-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;methyl (3S)-4-(4-chlorophenyl)-1-(3-chloropropyl)piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)-1-[3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]piperidine-3-carboxylate;methyl (3S)-4-(4-chlorophenyl)piperidine-3-carboxylate;oxido(trioxo)technetium;oxotechnetium(4+);N-propyl-2-(propylamino)acetamide is sourced from PubChem (CID 161481036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).