3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid;carbon dioxide;tris(sulfur trioxide)

C107H142N24O28S6 — CID 157081634

About 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid;carbon dioxide;tris(sulfur trioxide)

3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid;carbon dioxide;tris(sulfur trioxide) (PubChem CID 157081634) has the molecular formula C107H142N24O28S6 and a molecular weight of 2404.85 g/mol. Its IUPAC name is 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid;carbon dioxide;tris(sulfur trioxide).

Molecular Properties

• Compound Name: 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid;carbon dioxide;tris(sulfur trioxide)
• PubChem CID: 157081634
• Molecular Formula: C107H142N24O28S6
• Molecular Weight: 2404.85 g/mol
• Exact Mass: 2402.87
• IUPAC Name: 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid;carbon dioxide;tris(sulfur trioxide)
• SMILES: C=C/C=C/C1=[N+](CCCS(=O)(=O)[O-])c2c(cc(-c3cc(C(=O)NCC)nc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCC(N)CC6)nc(N6CCC(C(=O)O)CC6)n5)CC4)c3)c3ccccc23)C1(C)C.C=C1N(CCC)c2c(cc(-c3cc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCCCC6)nc(N6CCC(N)CC6)n5)CC4)nc(C(=O)NCCS(=O)(=O)O)c3)c3ccc(S(=O)(=O)O)cc23)C1(C)C.O=C=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C55H72N12O8S.C51H70N12O9S2.CO2.3O3S/c1-5-7-16-46-55(3,4)43-35-42(40-14-10-11-15-41(40)48(43)67(46)25-13-32-76(73,74)75)37-33-44(49(69)57-6-2)60-45(34-37)50(70)58-24-12-8-9-17-47(68)59-39-22-30-66(31-23-39)54-62-52(64-26-18-36(19-27-64)51(71)72)61-53(63-54)65-28-20-38(56)21-29-65;1-5-21-63-33(2)51(3,4)41-32-39(38-14-13-37(74(70,71)72)31-40(38)45(41)63)34-29-42(56-43(30-34)47(66)54-20-28-73(67,68)69)46(65)53-19-9-6-8-12-44(64)55-36-17-26-62(27-18-36)50-58-48(60-22-10-7-11-23-60)57-49(59-50)61-24-15-35(52)16-25-61;2-1-3;3*1-4(2)3/h5,7,10-11,14-16,33-36,38-39H,1,6,8-9,12-13,17-32,56H2,2-4H3,(H4-,57,58,59,68,69,70,71,72,73,74,75);13-14,29-32,35-36H,2,5-12,15-28,52H2,1,3-4H3,(H,53,65)(H,54,66)(H,55,64)(H,67,68,69)(H,70,71,72);;;;/b16-7+
• InChIKey: ADPOWUGZBZHWQR-NDTYTJHASA-N
• XLogP: 6.56
• TPSA: 746.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 42
• Rotatable Bonds: 40
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2404.85
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid;carbon dioxide;tris(sulfur trioxide)?

The IUPAC name of 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid;carbon dioxide;tris(sulfur trioxide) (CID 157081634) is 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid;carbon dioxide;tris(sulfur trioxide).

What is the SMILES notation for 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid;carbon dioxide;tris(sulfur trioxide)?

The canonical SMILES for 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid;carbon dioxide;tris(sulfur trioxide) is C=C/C=C/C1=[N+](CCCS(=O)(=O)[O-])c2c(cc(-c3cc(C(=O)NCC)nc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCC(N)CC6)nc(N6CCC(C(=O)O)CC6)n5)CC4)c3)c3ccccc23)C1(C)C.C=C1N(CCC)c2c(cc(-c3cc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCCCC6)nc(N6CCC(N)CC6)n5)CC4)nc(C(=O)NCCS(=O)(=O)O)c3)c3ccc(S(=O)(=O)O)cc23)C1(C)C.O=C=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid;carbon dioxide;tris(sulfur trioxide)?

The InChIKey is ADPOWUGZBZHWQR-NDTYTJHASA-N. The full InChI is InChI=1S/C55H72N12O8S.C51H70N12O9S2.CO2.3O3S/c1-5-7-16-46-55(3,4)43-35-42(40-14-10-11-15-41(40)48(43)67(46)25-13-32-76(73,74)75)37-33-44(49(69)57-6-2)60-45(34-37)50(70)58-24-12-8-9-17-47(68)59-39-22-30-66(31-23-39)54-62-52(64-26-18-36(19-27-64)51(71)72)61-53(63-54)65-28-20-38(56)21-29-65;1-5-21-63-33(2)51(3,4)41-32-39(38-14-13-37(74(70,71)72)31-40(38)45(41)63)34-29-42(56-43(30-34)47(66)54-20-28-73(67,68)69)46(65)53-19-9-6-8-12-44(64)55-36-17-26-62(27-18-36)50-58-48(60-22-10-7-11-23-60)57-49(59-50)61-24-15-35(52)16-25-61;2-1-3;3*1-4(2)3/h5,7,10-11,14-16,33-36,38-39H,1,6,8-9,12-13,17-32,56H2,2-4H3,(H4-,57,58,59,68,69,70,71,72,73,74,75);13-14,29-32,35-36H,2,5-12,15-28,52H2,1,3-4H3,(H,53,65)(H,54,66)(H,55,64)(H,67,68,69)(H,70,71,72);;;;/b16-7+;;;;;.

What are the key properties of 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid;carbon dioxide;tris(sulfur trioxide)?

3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid;carbon dioxide;tris(sulfur trioxide) has a molecular weight of 2404.85 g/mol, XLogP of 6.56, 40 rotatable bonds, 11 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid;carbon dioxide;tris(sulfur trioxide) is sourced from PubChem (CID 157081634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).