2-[(1E,3E,5Z)-5-[1-[6-[[1-[3-[[(3S)-7-amino-1-[4-[3-[1-[2-[3-(2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]-3-oxopropyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid;bis(sulfur trioxide)

C98H101F2N11O20S5+2 — CID 158246564

About 2-[(1E,3E,5Z)-5-[1-[6-[[1-[3-[[(3S)-7-amino-1-[4-[3-[1-[2-[3-(2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]-3-oxopropyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid;bis(sulfur trioxide)

2-[(1E,3E,5Z)-5-[1-[6-[[1-[3-[[(3S)-7-amino-1-[4-[3-[1-[2-[3-(2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]-3-oxopropyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid;bis(sulfur trioxide) (PubChem CID 158246564) has the molecular formula C98H101F2N11O20S5+2 and a molecular weight of 1951.27 g/mol. Its IUPAC name is 2-[(1E,3E,5Z)-5-[1-[6-[[1-[3-[[(3S)-7-amino-1-[4-[3-[1-[2-[3-(2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]-3-oxopropyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid;bis(sulfur trioxide).

Molecular Properties

• Compound Name: 2-[(1E,3E,5Z)-5-[1-[6-[[1-[3-[[(3S)-7-amino-1-[4-[3-[1-[2-[3-(2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]-3-oxopropyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid;bis(sulfur trioxide)
• PubChem CID: 158246564
• Molecular Formula: C98H101F2N11O20S5+2
• Molecular Weight: 1951.27 g/mol
• Exact Mass: 1949.58
• IUPAC Name: 2-[(1E,3E,5Z)-5-[1-[6-[[1-[3-[[(3S)-7-amino-1-[4-[3-[1-[2-[3-(2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]-3-oxopropyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid;bis(sulfur trioxide)
• SMILES: C[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)NCc3cn(-c4cccc(C(=O)N[C@@H](CCCCN)C(=O)COc5c(F)cc(CCC(=O)C6CCN(S(=O)(=O)c7ccccc7-c7c8cc/c(=[N+]9/CCc%10cc(S(=O)(=O)O)ccc%109)cc-8oc8cc(N9CCc%10ccccc%109)ccc78)CC6)cc5F)c4)nn3)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C98H99F2N11O14S3.2O3S/c1-97(2)77-25-13-15-28-85(77)110(92(97)31-9-6-8-30-91-98(3,4)78-59-73(128(121,122)123)37-41-84(78)106(91)5)48-19-7-10-32-93(114)102-60-68-61-111(105-104-68)71-23-20-22-67(55-71)96(115)103-81(26-17-18-47-101)87(113)62-124-95-79(99)53-63(54-80(95)100)33-42-86(112)65-43-49-107(50-44-65)126(116,117)90-29-16-12-24-76(90)94-74-38-34-69(108-51-45-64-21-11-14-27-82(64)108)57-88(74)125-89-58-70(35-39-75(89)94)109-52-46-66-56-72(127(118,119)120)36-40-83(66)109;2*1-4(2)3/h6,8-9,11-16,20-25,27-31,34-41,53-59,61,65,81H,7,10,17-19,26,32-33,42-52,60,62,101H2,1-5H3,(H2-2,102,103,114,115,118,119,120,121,122,123);;/p+2/t81-;;/m0../s1
• InChIKey: FVIGQZLNIXPPDI-YDVBFFOQSA-P
• XLogP: 13.06
• TPSA: 432.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1951.27
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 2-[(1E,3E,5Z)-5-[1-[6-[[1-[3-[[(3S)-7-amino-1-[4-[3-[1-[2-[3-(2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]-3-oxopropyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid;bis(sulfur trioxide)?

The IUPAC name of 2-[(1E,3E,5Z)-5-[1-[6-[[1-[3-[[(3S)-7-amino-1-[4-[3-[1-[2-[3-(2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]-3-oxopropyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid;bis(sulfur trioxide) (CID 158246564) is 2-[(1E,3E,5Z)-5-[1-[6-[[1-[3-[[(3S)-7-amino-1-[4-[3-[1-[2-[3-(2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]-3-oxopropyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid;bis(sulfur trioxide).

What is the SMILES notation for 2-[(1E,3E,5Z)-5-[1-[6-[[1-[3-[[(3S)-7-amino-1-[4-[3-[1-[2-[3-(2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]-3-oxopropyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid;bis(sulfur trioxide)?

The canonical SMILES for 2-[(1E,3E,5Z)-5-[1-[6-[[1-[3-[[(3S)-7-amino-1-[4-[3-[1-[2-[3-(2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]-3-oxopropyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid;bis(sulfur trioxide) is C[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)NCc3cn(-c4cccc(C(=O)N[C@@H](CCCCN)C(=O)COc5c(F)cc(CCC(=O)C6CCN(S(=O)(=O)c7ccccc7-c7c8cc/c(=[N+]9/CCc%10cc(S(=O)(=O)O)ccc%109)cc-8oc8cc(N9CCc%10ccccc%109)ccc78)CC6)cc5F)c4)nn3)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 2-[(1E,3E,5Z)-5-[1-[6-[[1-[3-[[(3S)-7-amino-1-[4-[3-[1-[2-[3-(2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]-3-oxopropyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid;bis(sulfur trioxide)?

The InChIKey is FVIGQZLNIXPPDI-YDVBFFOQSA-P. The full InChI is InChI=1S/C98H99F2N11O14S3.2O3S/c1-97(2)77-25-13-15-28-85(77)110(92(97)31-9-6-8-30-91-98(3,4)78-59-73(128(121,122)123)37-41-84(78)106(91)5)48-19-7-10-32-93(114)102-60-68-61-111(105-104-68)71-23-20-22-67(55-71)96(115)103-81(26-17-18-47-101)87(113)62-124-95-79(99)53-63(54-80(95)100)33-42-86(112)65-43-49-107(50-44-65)126(116,117)90-29-16-12-24-76(90)94-74-38-34-69(108-51-45-64-21-11-14-27-82(64)108)57-88(74)125-89-58-70(35-39-75(89)94)109-52-46-66-56-72(127(118,119)120)36-40-83(66)109;2*1-4(2)3/h6,8-9,11-16,20-25,27-31,34-41,53-59,61,65,81H,7,10,17-19,26,32-33,42-52,60,62,101H2,1-5H3,(H2-2,102,103,114,115,118,119,120,121,122,123);;/p+2/t81-;;/m0../s1.

What are the key properties of 2-[(1E,3E,5Z)-5-[1-[6-[[1-[3-[[(3S)-7-amino-1-[4-[3-[1-[2-[3-(2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]-3-oxopropyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid;bis(sulfur trioxide)?

2-[(1E,3E,5Z)-5-[1-[6-[[1-[3-[[(3S)-7-amino-1-[4-[3-[1-[2-[3-(2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]-3-oxopropyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid;bis(sulfur trioxide) has a molecular weight of 1951.27 g/mol, XLogP of 13.06, 32 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E,5Z)-5-[1-[6-[[1-[3-[[(3S)-7-amino-1-[4-[3-[1-[2-[3-(2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]-3-oxopropyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid;bis(sulfur trioxide) is sourced from PubChem (CID 158246564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).