sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;heptaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne

C152H87N3NaO4S+ — CID 161219526

About sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;heptaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne

sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;heptaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne (PubChem CID 161219526) has the molecular formula C152H87N3NaO4S+ and a molecular weight of 2074.44 g/mol. Its IUPAC name is sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;heptaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne.

Molecular Properties

• Compound Name: sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;heptaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne
• PubChem CID: 161219526
• Molecular Formula: C152H87N3NaO4S+
• Molecular Weight: 2074.44 g/mol
• Exact Mass: 2072.63
• IUPAC Name: sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;heptaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCCCCCN(CCCCCC)c1ccc(OC2=C(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(CCCCC)c3ccc4ccccc4c3C2(C)C)cc1.[Na+]
• InChI: InChI=1S/C87H4.C65H83N3O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-8-11-14-21-44-66(45-22-15-12-9-2)53-36-38-54(39-37-53)72-63-51(34-42-59-64(4,5)61-55-30-18-16-26-49(55)32-40-57(61)67(59)46-20-13-10-3)28-25-29-52(63)35-43-60-65(6,7)62-56-31-19-17-27-50(56)33-41-58(62)68(60)47-23-24-48-73(69,70)71;/h1H,2H3;16-19,26-27,30-43H,8-15,20-25,28-29,44-48H2,1-7H3;/q;;+1
• InChIKey: FXVZEKPUONTCEY-UHFFFAOYSA-N
• XLogP: 14.32
• TPSA: 75.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2074.44
LogP ≤ 5	14.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;heptaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne?

The IUPAC name of sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;heptaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne (CID 161219526) is sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;heptaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne.

What is the SMILES notation for sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;heptaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne?

The canonical SMILES for sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;heptaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCCCCCN(CCCCCC)c1ccc(OC2=C(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(CCCCC)c3ccc4ccccc4c3C2(C)C)cc1.[Na+].

What is the InChIKey of sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;heptaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne?

The InChIKey is FXVZEKPUONTCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H4.C65H83N3O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-8-11-14-21-44-66(45-22-15-12-9-2)53-36-38-54(39-37-53)72-63-51(34-42-59-64(4,5)61-55-30-18-16-26-49(55)32-40-57(61)67(59)46-20-13-10-3)28-25-29-52(63)35-43-60-65(6,7)62-56-31-19-17-27-50(56)33-41-58(62)68(60)47-23-24-48-73(69,70)71;/h1H,2H3;16-19,26-27,30-43H,8-15,20-25,28-29,44-48H2,1-7H3;/q;;+1.

What are the key properties of sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;heptaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne?

sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;heptaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne has a molecular weight of 2074.44 g/mol, XLogP of 14.32, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;heptaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne is sourced from PubChem (CID 161219526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).