1-ethyl-3,3-dimethyl-2-[(1E,3E,5E)-5-[3,3,5-trimethyl-1-[7-[[(5S)-5-[4-[(2R)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-methyl-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-7-oxoheptyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid

C107H117F4N11O12S3+2 — CID 159444968

About 1-ethyl-3,3-dimethyl-2-[(1E,3E,5E)-5-[3,3,5-trimethyl-1-[7-[[(5S)-5-[4-[(2R)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-methyl-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-7-oxoheptyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid

1-ethyl-3,3-dimethyl-2-[(1E,3E,5E)-5-[3,3,5-trimethyl-1-[7-[[(5S)-5-[4-[(2R)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-methyl-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-7-oxoheptyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid (PubChem CID 159444968) has the molecular formula C107H117F4N11O12S3+2 and a molecular weight of 1921.37 g/mol. Its IUPAC name is 1-ethyl-3,3-dimethyl-2-[(1E,3E,5E)-5-[3,3,5-trimethyl-1-[7-[[(5S)-5-[4-[(2R)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-methyl-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-7-oxoheptyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-ethyl-3,3-dimethyl-2-[(1E,3E,5E)-5-[3,3,5-trimethyl-1-[7-[[(5S)-5-[4-[(2R)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-methyl-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-7-oxoheptyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid
• PubChem CID: 159444968
• Molecular Formula: C107H117F4N11O12S3+2
• Molecular Weight: 1921.37 g/mol
• Exact Mass: 1919.80
• IUPAC Name: 1-ethyl-3,3-dimethyl-2-[(1E,3E,5E)-5-[3,3,5-trimethyl-1-[7-[[(5S)-5-[4-[(2R)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-methyl-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-7-oxoheptyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid
• SMILES: CC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCCC(=O)NCCCCC(C(=O)COc3c(F)c(F)c(C(=O)CCCNC(=O)C4CCN(S(=O)(=O)c5ccccc5-c5c6cc/c(=[N+]7/CCc8cc(C)ccc87)cc-6oc6cc(N7CCc8cc(C)ccc87)ccc56)CC4)c(F)c3F)n3cc([C@](C)(NC(=O)c4ccsc4)C(C)C)nn3)c3ccc(C)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C107H115F4N11O12S3/c1-12-118-84-43-37-76(137(130,131)132)62-81(84)106(9,10)93(118)29-16-15-17-30-94-105(7,8)80-59-69(6)34-42-85(80)121(94)51-23-14-13-18-31-95(125)112-49-22-21-26-86(122-63-92(115-116-122)107(11,66(2)3)114-104(127)73-48-56-135-65-73)88(124)64-133-102-100(110)98(108)97(99(109)101(102)111)87(123)27-24-50-113-103(126)70-44-52-117(53-45-70)136(128,129)91-28-20-19-25-79(91)96-77-38-35-74(119-54-46-71-57-67(4)32-40-82(71)119)60-89(77)134-90-61-75(36-39-78(90)96)120-55-47-72-58-68(5)33-41-83(72)120/h15-17,19-20,25,28-30,32-43,48,56-63,65-66,70,86H,12-14,18,21-24,26-27,31,44-47,49-55,64H2,1-11H3,(H2-2,112,113,114,125,126,127,130,131,132)/p+2/t86?,107-/m1/s1
• InChIKey: SUPVLDDVBABOHW-RLQWDQMNSA-P
• XLogP: 19.74
• TPSA: 278.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 36
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1921.37
LogP ≤ 5	19.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3-dimethyl-2-[(1E,3E,5E)-5-[3,3,5-trimethyl-1-[7-[[(5S)-5-[4-[(2R)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-methyl-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-7-oxoheptyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid?

The IUPAC name of 1-ethyl-3,3-dimethyl-2-[(1E,3E,5E)-5-[3,3,5-trimethyl-1-[7-[[(5S)-5-[4-[(2R)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-methyl-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-7-oxoheptyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid (CID 159444968) is 1-ethyl-3,3-dimethyl-2-[(1E,3E,5E)-5-[3,3,5-trimethyl-1-[7-[[(5S)-5-[4-[(2R)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-methyl-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-7-oxoheptyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid.

What is the SMILES notation for 1-ethyl-3,3-dimethyl-2-[(1E,3E,5E)-5-[3,3,5-trimethyl-1-[7-[[(5S)-5-[4-[(2R)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-methyl-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-7-oxoheptyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid?

The canonical SMILES for 1-ethyl-3,3-dimethyl-2-[(1E,3E,5E)-5-[3,3,5-trimethyl-1-[7-[[(5S)-5-[4-[(2R)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-methyl-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-7-oxoheptyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid is CC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCCC(=O)NCCCCC(C(=O)COc3c(F)c(F)c(C(=O)CCCNC(=O)C4CCN(S(=O)(=O)c5ccccc5-c5c6cc/c(=[N+]7/CCc8cc(C)ccc87)cc-6oc6cc(N7CCc8cc(C)ccc87)ccc56)CC4)c(F)c3F)n3cc([C@](C)(NC(=O)c4ccsc4)C(C)C)nn3)c3ccc(C)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 1-ethyl-3,3-dimethyl-2-[(1E,3E,5E)-5-[3,3,5-trimethyl-1-[7-[[(5S)-5-[4-[(2R)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-methyl-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-7-oxoheptyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid?

The InChIKey is SUPVLDDVBABOHW-RLQWDQMNSA-P. The full InChI is InChI=1S/C107H115F4N11O12S3/c1-12-118-84-43-37-76(137(130,131)132)62-81(84)106(9,10)93(118)29-16-15-17-30-94-105(7,8)80-59-69(6)34-42-85(80)121(94)51-23-14-13-18-31-95(125)112-49-22-21-26-86(122-63-92(115-116-122)107(11,66(2)3)114-104(127)73-48-56-135-65-73)88(124)64-133-102-100(110)98(108)97(99(109)101(102)111)87(123)27-24-50-113-103(126)70-44-52-117(53-45-70)136(128,129)91-28-20-19-25-79(91)96-77-38-35-74(119-54-46-71-57-67(4)32-40-82(71)119)60-89(77)134-90-61-75(36-39-78(90)96)120-55-47-72-58-68(5)33-41-83(72)120/h15-17,19-20,25,28-30,32-43,48,56-63,65-66,70,86H,12-14,18,21-24,26-27,31,44-47,49-55,64H2,1-11H3,(H2-2,112,113,114,125,126,127,130,131,132)/p+2/t86?,107-/m1/s1.

What are the key properties of 1-ethyl-3,3-dimethyl-2-[(1E,3E,5E)-5-[3,3,5-trimethyl-1-[7-[[(5S)-5-[4-[(2R)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-methyl-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-7-oxoheptyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid?

1-ethyl-3,3-dimethyl-2-[(1E,3E,5E)-5-[3,3,5-trimethyl-1-[7-[[(5S)-5-[4-[(2R)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-methyl-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-7-oxoheptyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid has a molecular weight of 1921.37 g/mol, XLogP of 19.74, 36 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3,3-dimethyl-2-[(1E,3E,5E)-5-[3,3,5-trimethyl-1-[7-[[(5S)-5-[4-[(2R)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-methyl-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-7-oxoheptyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 159444968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).