sodium 4-[2-[(E)-2-[(3E)-2-[4-[[2-(2-bromo-2-carboxyethyl)-4,4-dimethyl-5-oxo-5-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanoyl]amino]phenyl]sulfanyl-3-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate

C82H100BrN8NaO12S3 — CID 58481328

About sodium 4-[2-[(E)-2-[(3E)-2-[4-[[2-(2-bromo-2-carboxyethyl)-4,4-dimethyl-5-oxo-5-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanoyl]amino]phenyl]sulfanyl-3-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate

sodium 4-[2-[(E)-2-[(3E)-2-[4-[[2-(2-bromo-2-carboxyethyl)-4,4-dimethyl-5-oxo-5-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanoyl]amino]phenyl]sulfanyl-3-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate (PubChem CID 58481328) has the molecular formula C82H100BrN8NaO12S3 and a molecular weight of 1588.84 g/mol. Its IUPAC name is sodium 4-[2-[(E)-2-[(3E)-2-[4-[[2-(2-bromo-2-carboxyethyl)-4,4-dimethyl-5-oxo-5-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanoyl]amino]phenyl]sulfanyl-3-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 4-[2-[(E)-2-[(3E)-2-[4-[[2-(2-bromo-2-carboxyethyl)-4,4-dimethyl-5-oxo-5-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanoyl]amino]phenyl]sulfanyl-3-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate
• PubChem CID: 58481328
• Molecular Formula: C82H100BrN8NaO12S3
• Molecular Weight: 1588.84 g/mol
• Exact Mass: 1586.57
• IUPAC Name: sodium 4-[2-[(E)-2-[(3E)-2-[4-[[2-(2-bromo-2-carboxyethyl)-4,4-dimethyl-5-oxo-5-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanoyl]amino]phenyl]sulfanyl-3-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate
• SMILES: [CH2-]CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)=C2Sc2ccc(NC(=O)C(CC(Br)C(=O)O)CC(C)(C)C(=O)OCCOCCOCCn3cc(CCC(=O)CCCCC4SCC5NC(=O)NC54)nn3)cc2)C(C)(C)c2c1ccc1ccccc21.[Na+]
• InChI: InChI=1S/C82H101BrN8O12S3.Na/c1-8-9-41-90-67-37-27-54-19-10-13-24-63(54)72(67)81(4,5)70(90)39-29-56-21-18-22-57(30-40-71-82(6,7)73-64-25-14-11-20-55(64)28-38-68(73)91(71)42-16-17-49-106(98,99)100)75(56)105-62-35-32-59(33-36-62)84-76(93)58(50-65(83)77(94)95)51-80(2,3)78(96)103-48-47-102-46-45-101-44-43-89-52-60(87-88-89)31-34-61(92)23-12-15-26-69-74-66(53-104-69)85-79(97)86-74;/h10-11,13-14,19-20,24-25,27-30,32-33,35-40,52,58,65-66,69,74H,1,8-9,12,15-18,21-23,26,31,34,41-51,53H2,2-7H3,(H,84,93)(H,94,95)(H2,85,86,97)(H,98,99,100);/q;+1/p-1
• InChIKey: LCNJOWFUGIUSCZ-UHFFFAOYSA-M
• XLogP: 12.01
• TPSA: 263.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 38
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1588.84
LogP ≤ 5	12.01
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 4-[2-[(E)-2-[(3E)-2-[4-[[2-(2-bromo-2-carboxyethyl)-4,4-dimethyl-5-oxo-5-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanoyl]amino]phenyl]sulfanyl-3-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate?

The IUPAC name of sodium 4-[2-[(E)-2-[(3E)-2-[4-[[2-(2-bromo-2-carboxyethyl)-4,4-dimethyl-5-oxo-5-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanoyl]amino]phenyl]sulfanyl-3-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate (CID 58481328) is sodium 4-[2-[(E)-2-[(3E)-2-[4-[[2-(2-bromo-2-carboxyethyl)-4,4-dimethyl-5-oxo-5-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanoyl]amino]phenyl]sulfanyl-3-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate.

What is the SMILES notation for sodium 4-[2-[(E)-2-[(3E)-2-[4-[[2-(2-bromo-2-carboxyethyl)-4,4-dimethyl-5-oxo-5-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanoyl]amino]phenyl]sulfanyl-3-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate?

The canonical SMILES for sodium 4-[2-[(E)-2-[(3E)-2-[4-[[2-(2-bromo-2-carboxyethyl)-4,4-dimethyl-5-oxo-5-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanoyl]amino]phenyl]sulfanyl-3-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate is [CH2-]CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)=C2Sc2ccc(NC(=O)C(CC(Br)C(=O)O)CC(C)(C)C(=O)OCCOCCOCCn3cc(CCC(=O)CCCCC4SCC5NC(=O)NC54)nn3)cc2)C(C)(C)c2c1ccc1ccccc21.[Na+].

What is the InChIKey of sodium 4-[2-[(E)-2-[(3E)-2-[4-[[2-(2-bromo-2-carboxyethyl)-4,4-dimethyl-5-oxo-5-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanoyl]amino]phenyl]sulfanyl-3-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate?

The InChIKey is LCNJOWFUGIUSCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C82H101BrN8O12S3.Na/c1-8-9-41-90-67-37-27-54-19-10-13-24-63(54)72(67)81(4,5)70(90)39-29-56-21-18-22-57(30-40-71-82(6,7)73-64-25-14-11-20-55(64)28-38-68(73)91(71)42-16-17-49-106(98,99)100)75(56)105-62-35-32-59(33-36-62)84-76(93)58(50-65(83)77(94)95)51-80(2,3)78(96)103-48-47-102-46-45-101-44-43-89-52-60(87-88-89)31-34-61(92)23-12-15-26-69-74-66(53-104-69)85-79(97)86-74;/h10-11,13-14,19-20,24-25,27-30,32-33,35-40,52,58,65-66,69,74H,1,8-9,12,15-18,21-23,26,31,34,41-51,53H2,2-7H3,(H,84,93)(H,94,95)(H2,85,86,97)(H,98,99,100);/q;+1/p-1.

What are the key properties of sodium 4-[2-[(E)-2-[(3E)-2-[4-[[2-(2-bromo-2-carboxyethyl)-4,4-dimethyl-5-oxo-5-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanoyl]amino]phenyl]sulfanyl-3-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate?

sodium 4-[2-[(E)-2-[(3E)-2-[4-[[2-(2-bromo-2-carboxyethyl)-4,4-dimethyl-5-oxo-5-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanoyl]amino]phenyl]sulfanyl-3-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate has a molecular weight of 1588.84 g/mol, XLogP of 12.01, 38 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[2-[(E)-2-[(3E)-2-[4-[[2-(2-bromo-2-carboxyethyl)-4,4-dimethyl-5-oxo-5-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]pentanoyl]amino]phenyl]sulfanyl-3-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate is sourced from PubChem (CID 58481328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).