[2-[3-[4-[2-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-2-propanoyloxypropoxy]-2-oxoethyl]azanium;1-chloro-3-[4-[[4-(3-chloro-2-methylpropoxy)phenyl]methyl]phenoxy]propan-2-ol;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-methylpropyl] 3-(dimethylamino)propanoate;3-[4-[2-[4-(3-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol

C138H194Cl5N7O30+2 — CID 158112787

About [2-[3-[4-[2-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-2-propanoyloxypropoxy]-2-oxoethyl]azanium;1-chloro-3-[4-[[4-(3-chloro-2-methylpropoxy)phenyl]methyl]phenoxy]propan-2-ol;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-methylpropyl] 3-(dimethylamino)propanoate;3-[4-[2-[4-(3-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol

[2-[3-[4-[2-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-2-propanoyloxypropoxy]-2-oxoethyl]azanium;1-chloro-3-[4-[[4-(3-chloro-2-methylpropoxy)phenyl]methyl]phenoxy]propan-2-ol;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-methylpropyl] 3-(dimethylamino)propanoate;3-[4-[2-[4-(3-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol (PubChem CID 158112787) has the molecular formula C138H194Cl5N7O30+2 and a molecular weight of 2608.35 g/mol. Its IUPAC name is [2-[3-[4-[2-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-2-propanoyloxypropoxy]-2-oxoethyl]azanium;1-chloro-3-[4-[[4-(3-chloro-2-methylpropoxy)phenyl]methyl]phenoxy]propan-2-ol;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-methylpropyl] 3-(dimethylamino)propanoate;3-[4-[2-[4-(3-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol.

Molecular Properties

• Compound Name: [2-[3-[4-[2-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-2-propanoyloxypropoxy]-2-oxoethyl]azanium;1-chloro-3-[4-[[4-(3-chloro-2-methylpropoxy)phenyl]methyl]phenoxy]propan-2-ol;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-methylpropyl] 3-(dimethylamino)propanoate;3-[4-[2-[4-(3-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
• PubChem CID: 158112787
• Molecular Formula: C138H194Cl5N7O30+2
• Molecular Weight: 2608.35 g/mol
• Exact Mass: 2604.23
• IUPAC Name: [2-[3-[4-[2-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-2-propanoyloxypropoxy]-2-oxoethyl]azanium;1-chloro-3-[4-[[4-(3-chloro-2-methylpropoxy)phenyl]methyl]phenoxy]propan-2-ol;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-methylpropyl] 3-(dimethylamino)propanoate;3-[4-[2-[4-(3-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
• SMILES: CC(CCl)COc1ccc(Cc2ccc(OCC(O)CCl)cc2)cc1.CC(CO)COc1ccc(C(C)(C)c2ccc(OCC(O)CO)cc2)cc1.CC(COC(=O)CCN(C)C)COc1ccc(C(C)(C)c2ccc(OCC(CCl)OC(=O)CCN(C)C)cc2)cc1.CCC(=O)OC(COC(=O)C[NH3+])COc1ccc(C(C)(C)c2ccc(OCC(CCl)OC(=O)C[NH3+])cc2)cc1.CN(C)CCC(=O)OCC(COc1ccc(C(C)(C)c2ccc(OCC(CCl)OC(=O)CCN(C)C)cc2)cc1)OC(=O)CCN(C)C
• InChI: InChI=1S/C36H54ClN3O8.C32H47ClN2O6.C28H37ClN2O8.C22H30O5.C20H24Cl2O3/c1-36(2,27-9-13-29(14-10-27)44-24-31(23-37)47-34(42)18-21-39(5)6)28-11-15-30(16-12-28)45-25-32(48-35(43)19-22-40(7)8)26-46-33(41)17-20-38(3)4;1-24(22-40-30(36)16-18-34(4)5)21-38-27-12-8-25(9-13-27)32(2,3)26-10-14-28(15-11-26)39-23-29(20-33)41-31(37)17-19-35(6)7;1-4-25(32)39-24(18-37-26(33)14-30)17-36-22-11-7-20(8-12-22)28(2,3)19-5-9-21(10-6-19)35-16-23(13-29)38-27(34)15-31;1-16(12-23)14-26-20-8-4-17(5-9-20)22(2,3)18-6-10-21(11-7-18)27-15-19(25)13-24;1-15(11-21)13-24-19-6-2-16(3-7-19)10-17-4-8-20(9-5-17)25-14-18(23)12-22/h9-16,31-32H,17-26H2,1-8H3;8-15,24,29H,16-23H2,1-7H3;5-12,23-24H,4,13-18,30-31H2,1-3H3;4-11,16,19,23-25H,12-15H2,1-3H3;2-9,15,18,23H,10-14H2,1H3/p+2
• InChIKey: FQQIOBMARWUBLY-UHFFFAOYSA-P
• XLogP: 17.76
• TPSA: 455.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 76
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2608.35
LogP ≤ 5	17.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-[2-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-2-propanoyloxypropoxy]-2-oxoethyl]azanium;1-chloro-3-[4-[[4-(3-chloro-2-methylpropoxy)phenyl]methyl]phenoxy]propan-2-ol;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-methylpropyl] 3-(dimethylamino)propanoate;3-[4-[2-[4-(3-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol?

The IUPAC name of [2-[3-[4-[2-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-2-propanoyloxypropoxy]-2-oxoethyl]azanium;1-chloro-3-[4-[[4-(3-chloro-2-methylpropoxy)phenyl]methyl]phenoxy]propan-2-ol;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-methylpropyl] 3-(dimethylamino)propanoate;3-[4-[2-[4-(3-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol (CID 158112787) is [2-[3-[4-[2-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-2-propanoyloxypropoxy]-2-oxoethyl]azanium;1-chloro-3-[4-[[4-(3-chloro-2-methylpropoxy)phenyl]methyl]phenoxy]propan-2-ol;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-methylpropyl] 3-(dimethylamino)propanoate;3-[4-[2-[4-(3-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol.

What is the SMILES notation for [2-[3-[4-[2-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-2-propanoyloxypropoxy]-2-oxoethyl]azanium;1-chloro-3-[4-[[4-(3-chloro-2-methylpropoxy)phenyl]methyl]phenoxy]propan-2-ol;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-methylpropyl] 3-(dimethylamino)propanoate;3-[4-[2-[4-(3-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol?

The canonical SMILES for [2-[3-[4-[2-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-2-propanoyloxypropoxy]-2-oxoethyl]azanium;1-chloro-3-[4-[[4-(3-chloro-2-methylpropoxy)phenyl]methyl]phenoxy]propan-2-ol;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-methylpropyl] 3-(dimethylamino)propanoate;3-[4-[2-[4-(3-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol is CC(CCl)COc1ccc(Cc2ccc(OCC(O)CCl)cc2)cc1.CC(CO)COc1ccc(C(C)(C)c2ccc(OCC(O)CO)cc2)cc1.CC(COC(=O)CCN(C)C)COc1ccc(C(C)(C)c2ccc(OCC(CCl)OC(=O)CCN(C)C)cc2)cc1.CCC(=O)OC(COC(=O)C[NH3+])COc1ccc(C(C)(C)c2ccc(OCC(CCl)OC(=O)C[NH3+])cc2)cc1.CN(C)CCC(=O)OCC(COc1ccc(C(C)(C)c2ccc(OCC(CCl)OC(=O)CCN(C)C)cc2)cc1)OC(=O)CCN(C)C.

What is the InChIKey of [2-[3-[4-[2-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-2-propanoyloxypropoxy]-2-oxoethyl]azanium;1-chloro-3-[4-[[4-(3-chloro-2-methylpropoxy)phenyl]methyl]phenoxy]propan-2-ol;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-methylpropyl] 3-(dimethylamino)propanoate;3-[4-[2-[4-(3-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol?

The InChIKey is FQQIOBMARWUBLY-UHFFFAOYSA-P. The full InChI is InChI=1S/C36H54ClN3O8.C32H47ClN2O6.C28H37ClN2O8.C22H30O5.C20H24Cl2O3/c1-36(2,27-9-13-29(14-10-27)44-24-31(23-37)47-34(42)18-21-39(5)6)28-11-15-30(16-12-28)45-25-32(48-35(43)19-22-40(7)8)26-46-33(41)17-20-38(3)4;1-24(22-40-30(36)16-18-34(4)5)21-38-27-12-8-25(9-13-27)32(2,3)26-10-14-28(15-11-26)39-23-29(20-33)41-31(37)17-19-35(6)7;1-4-25(32)39-24(18-37-26(33)14-30)17-36-22-11-7-20(8-12-22)28(2,3)19-5-9-21(10-6-19)35-16-23(13-29)38-27(34)15-31;1-16(12-23)14-26-20-8-4-17(5-9-20)22(2,3)18-6-10-21(11-7-18)27-15-19(25)13-24;1-15(11-21)13-24-19-6-2-16(3-7-19)10-17-4-8-20(9-5-17)25-14-18(23)12-22/h9-16,31-32H,17-26H2,1-8H3;8-15,24,29H,16-23H2,1-7H3;5-12,23-24H,4,13-18,30-31H2,1-3H3;4-11,16,19,23-25H,12-15H2,1-3H3;2-9,15,18,23H,10-14H2,1H3/p+2.

What are the key properties of [2-[3-[4-[2-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-2-propanoyloxypropoxy]-2-oxoethyl]azanium;1-chloro-3-[4-[[4-(3-chloro-2-methylpropoxy)phenyl]methyl]phenoxy]propan-2-ol;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-methylpropyl] 3-(dimethylamino)propanoate;3-[4-[2-[4-(3-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol?

[2-[3-[4-[2-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-2-propanoyloxypropoxy]-2-oxoethyl]azanium;1-chloro-3-[4-[[4-(3-chloro-2-methylpropoxy)phenyl]methyl]phenoxy]propan-2-ol;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-methylpropyl] 3-(dimethylamino)propanoate;3-[4-[2-[4-(3-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol has a molecular weight of 2608.35 g/mol, XLogP of 17.76, 76 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[4-[2-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-2-propanoyloxypropoxy]-2-oxoethyl]azanium;1-chloro-3-[4-[[4-(3-chloro-2-methylpropoxy)phenyl]methyl]phenoxy]propan-2-ol;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate;[3-[4-[2-[4-[3-chloro-2-[3-(dimethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]-2-methylpropyl] 3-(dimethylamino)propanoate;3-[4-[2-[4-(3-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 158112787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).