2-piperidin-1-ium-4-ylpropan-2-yl 3-acetamido-2,4,6-triiodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-acetyloxy-4-iodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 4-iodo-3-methoxybenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(phenylmethoxycarbonylamino)benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(prop-2-enoxycarbonylamino)benzoate

C113H154I8N10O22+6 — CID 162130780

About 2-piperidin-1-ium-4-ylpropan-2-yl 3-acetamido-2,4,6-triiodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-acetyloxy-4-iodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 4-iodo-3-methoxybenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(phenylmethoxycarbonylamino)benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(prop-2-enoxycarbonylamino)benzoate

2-piperidin-1-ium-4-ylpropan-2-yl 3-acetamido-2,4,6-triiodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-acetyloxy-4-iodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 4-iodo-3-methoxybenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(phenylmethoxycarbonylamino)benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(prop-2-enoxycarbonylamino)benzoate (PubChem CID 162130780) has the molecular formula C113H154I8N10O22+6 and a molecular weight of 3019.75 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 3-acetamido-2,4,6-triiodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-acetyloxy-4-iodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 4-iodo-3-methoxybenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(phenylmethoxycarbonylamino)benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(prop-2-enoxycarbonylamino)benzoate.

Molecular Properties

• Compound Name: 2-piperidin-1-ium-4-ylpropan-2-yl 3-acetamido-2,4,6-triiodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-acetyloxy-4-iodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 4-iodo-3-methoxybenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(phenylmethoxycarbonylamino)benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(prop-2-enoxycarbonylamino)benzoate
• PubChem CID: 162130780
• Molecular Formula: C113H154I8N10O22+6
• Molecular Weight: 3019.75 g/mol
• Exact Mass: 3018.36
• IUPAC Name: 2-piperidin-1-ium-4-ylpropan-2-yl 3-acetamido-2,4,6-triiodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-acetyloxy-4-iodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 4-iodo-3-methoxybenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(phenylmethoxycarbonylamino)benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(prop-2-enoxycarbonylamino)benzoate
• SMILES: C=CCOC(=O)Nc1ccc(C(=O)OC(C)(C)C2CC[NH2+]CC2)cc1I.CC(=O)Nc1c(I)cc(I)c(C(=O)OC(C)(C)C2CC[NH2+]CC2)c1I.CC(=O)Oc1cc(C(=O)OC(C)(C)C2CC[NH2+]CC2)ccc1I.CC(C)(OC(=O)c1ccc(NC(=O)OCc2ccccc2)c(I)c1)C1CC[NH2+]CC1.CN(C(=O)OC(C)(C)C)c1ccc(C(=O)OC(C)(C)C2CC[NH2+]CC2)cc1I.COc1cc(C(=O)OC(C)(C)C2CC[NH2+]CC2)ccc1I
• InChI: InChI=1S/C23H27IN2O4.C21H31IN2O4.C19H25IN2O4.C17H21I3N2O3.C17H22INO4.C16H22INO3/c1-23(2,18-10-12-25-13-11-18)30-21(27)17-8-9-20(19(24)14-17)26-22(28)29-15-16-6-4-3-5-7-16;1-20(2,3)28-19(26)24(6)17-8-7-14(13-16(17)22)18(25)27-21(4,5)15-9-11-23-12-10-15;1-4-11-25-18(24)22-16-6-5-13(12-15(16)20)17(23)26-19(2,3)14-7-9-21-10-8-14;1-9(23)22-15-12(19)8-11(18)13(14(15)20)16(24)25-17(2,3)10-4-6-21-7-5-10;1-11(20)22-15-10-12(4-5-14(15)18)16(21)23-17(2,3)13-6-8-19-9-7-13;1-16(2,12-6-8-18-9-7-12)21-15(19)11-4-5-13(17)14(10-11)20-3/h3-9,14,18,25H,10-13,15H2,1-2H3,(H,26,28);7-8,13,15,23H,9-12H2,1-6H3;4-6,12,14,21H,1,7-11H2,2-3H3,(H,22,24);8,10,21H,4-7H2,1-3H3,(H,22,23);4-5,10,13,19H,6-9H2,1-3H3;4-5,10,12,18H,6-9H2,1-3H3/p+6
• InChIKey: ZIQCPEIBHZXGIX-UHFFFAOYSA-T
• XLogP: 18.16
• TPSA: 428.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3019.75
LogP ≤ 5	18.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 3-acetamido-2,4,6-triiodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-acetyloxy-4-iodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 4-iodo-3-methoxybenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(phenylmethoxycarbonylamino)benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(prop-2-enoxycarbonylamino)benzoate?

The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 3-acetamido-2,4,6-triiodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-acetyloxy-4-iodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 4-iodo-3-methoxybenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(phenylmethoxycarbonylamino)benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(prop-2-enoxycarbonylamino)benzoate (CID 162130780) is 2-piperidin-1-ium-4-ylpropan-2-yl 3-acetamido-2,4,6-triiodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-acetyloxy-4-iodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 4-iodo-3-methoxybenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(phenylmethoxycarbonylamino)benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(prop-2-enoxycarbonylamino)benzoate.

What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 3-acetamido-2,4,6-triiodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-acetyloxy-4-iodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 4-iodo-3-methoxybenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(phenylmethoxycarbonylamino)benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(prop-2-enoxycarbonylamino)benzoate?

The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 3-acetamido-2,4,6-triiodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-acetyloxy-4-iodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 4-iodo-3-methoxybenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(phenylmethoxycarbonylamino)benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(prop-2-enoxycarbonylamino)benzoate is C=CCOC(=O)Nc1ccc(C(=O)OC(C)(C)C2CC[NH2+]CC2)cc1I.CC(=O)Nc1c(I)cc(I)c(C(=O)OC(C)(C)C2CC[NH2+]CC2)c1I.CC(=O)Oc1cc(C(=O)OC(C)(C)C2CC[NH2+]CC2)ccc1I.CC(C)(OC(=O)c1ccc(NC(=O)OCc2ccccc2)c(I)c1)C1CC[NH2+]CC1.CN(C(=O)OC(C)(C)C)c1ccc(C(=O)OC(C)(C)C2CC[NH2+]CC2)cc1I.COc1cc(C(=O)OC(C)(C)C2CC[NH2+]CC2)ccc1I.

What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 3-acetamido-2,4,6-triiodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-acetyloxy-4-iodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 4-iodo-3-methoxybenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(phenylmethoxycarbonylamino)benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(prop-2-enoxycarbonylamino)benzoate?

The InChIKey is ZIQCPEIBHZXGIX-UHFFFAOYSA-T. The full InChI is InChI=1S/C23H27IN2O4.C21H31IN2O4.C19H25IN2O4.C17H21I3N2O3.C17H22INO4.C16H22INO3/c1-23(2,18-10-12-25-13-11-18)30-21(27)17-8-9-20(19(24)14-17)26-22(28)29-15-16-6-4-3-5-7-16;1-20(2,3)28-19(26)24(6)17-8-7-14(13-16(17)22)18(25)27-21(4,5)15-9-11-23-12-10-15;1-4-11-25-18(24)22-16-6-5-13(12-15(16)20)17(23)26-19(2,3)14-7-9-21-10-8-14;1-9(23)22-15-12(19)8-11(18)13(14(15)20)16(24)25-17(2,3)10-4-6-21-7-5-10;1-11(20)22-15-10-12(4-5-14(15)18)16(21)23-17(2,3)13-6-8-19-9-7-13;1-16(2,12-6-8-18-9-7-12)21-15(19)11-4-5-13(17)14(10-11)20-3/h3-9,14,18,25H,10-13,15H2,1-2H3,(H,26,28);7-8,13,15,23H,9-12H2,1-6H3;4-6,12,14,21H,1,7-11H2,2-3H3,(H,22,24);8,10,21H,4-7H2,1-3H3,(H,22,23);4-5,10,13,19H,6-9H2,1-3H3;4-5,10,12,18H,6-9H2,1-3H3/p+6.

What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 3-acetamido-2,4,6-triiodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-acetyloxy-4-iodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 4-iodo-3-methoxybenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(phenylmethoxycarbonylamino)benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(prop-2-enoxycarbonylamino)benzoate?

2-piperidin-1-ium-4-ylpropan-2-yl 3-acetamido-2,4,6-triiodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-acetyloxy-4-iodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 4-iodo-3-methoxybenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(phenylmethoxycarbonylamino)benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(prop-2-enoxycarbonylamino)benzoate has a molecular weight of 3019.75 g/mol, XLogP of 18.16, 28 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-piperidin-1-ium-4-ylpropan-2-yl 3-acetamido-2,4,6-triiodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-acetyloxy-4-iodobenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 4-iodo-3-methoxybenzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(phenylmethoxycarbonylamino)benzoate;2-piperidin-1-ium-4-ylpropan-2-yl 3-iodo-4-(prop-2-enoxycarbonylamino)benzoate is sourced from PubChem (CID 162130780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).