disodium;4-[(2Z)-2-[(2Z)-2-[4-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]phenyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate

C91H102N7Na2O9S3+ — CID 135508200

About disodium;4-[(2Z)-2-[(2Z)-2-[4-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]phenyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate

disodium;4-[(2Z)-2-[(2Z)-2-[4-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]phenyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate (PubChem CID 135508200) has the molecular formula C91H102N7Na2O9S3+ and a molecular weight of 1580.04 g/mol. Its IUPAC name is disodium;4-[(2Z)-2-[(2Z)-2-[4-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]phenyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: disodium;4-[(2Z)-2-[(2Z)-2-[4-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]phenyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
• PubChem CID: 135508200
• Molecular Formula: C91H102N7Na2O9S3+
• Molecular Weight: 1580.04 g/mol
• Exact Mass: 1578.67
• IUPAC Name: disodium;4-[(2Z)-2-[(2Z)-2-[4-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]phenyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
• SMILES: CCCCCCOC(C)C1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)Nc2ccc(SC5=CC(/C=C/C6=[N+](CCCCS(=O)(=O)[O-])c7ccc8ccccc8c7C6(C)C)CC/C5=C/C=C5\N(CCCCS(=O)(=O)[O-])c6ccc7ccccc7c6C5(C)C)cc2)C4=N3)C(CC)=C1C.[Na+].[Na+]
• InChI: InChI=1S/C91H103N7O9S3.2Na/c1-12-14-15-22-47-107-59(7)84-57(5)73-52-72-56(4)67(88(95-72)70-51-79(99)85-58(6)74(96-89(70)85)53-75-66(13-2)55(3)71(93-75)54-76(84)94-73)39-44-83(100)92-64-35-37-65(38-36-64)108-80-50-60(30-42-81-90(8,9)86-68-27-18-16-25-61(68)32-40-77(86)97(81)45-20-23-48-109(101,102)103)29-31-63(80)34-43-82-91(10,11)87-69-28-19-17-26-62(69)33-41-78(87)98(82)46-21-24-49-110(104,105)106;;/h16-19,25-28,30,32-38,40-43,50,52-54,56,59-60,67H,12-15,20-24,29,31,39,44-49,51H2,1-11H3,(H4-,92,93,94,95,96,99,100,101,102,103,104,105,106);;/q;2*+1/p-1/b42-30+,63-34-,82-43-;;/t56-,59?,60?,67-;;/m0../s1
• InChIKey: RAPXFCMEDAJBJI-INSLMDTKSA-M
• XLogP: 13.65
• TPSA: 228.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1580.04
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of disodium;4-[(2Z)-2-[(2Z)-2-[4-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]phenyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?

The IUPAC name of disodium;4-[(2Z)-2-[(2Z)-2-[4-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]phenyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate (CID 135508200) is disodium;4-[(2Z)-2-[(2Z)-2-[4-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]phenyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate.

What is the SMILES notation for disodium;4-[(2Z)-2-[(2Z)-2-[4-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]phenyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?

The canonical SMILES for disodium;4-[(2Z)-2-[(2Z)-2-[4-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]phenyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate is CCCCCCOC(C)C1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)Nc2ccc(SC5=CC(/C=C/C6=[N+](CCCCS(=O)(=O)[O-])c7ccc8ccccc8c7C6(C)C)CC/C5=C/C=C5\N(CCCCS(=O)(=O)[O-])c6ccc7ccccc7c6C5(C)C)cc2)C4=N3)C(CC)=C1C.[Na+].[Na+].

What is the InChIKey of disodium;4-[(2Z)-2-[(2Z)-2-[4-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]phenyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?

The InChIKey is RAPXFCMEDAJBJI-INSLMDTKSA-M. The full InChI is InChI=1S/C91H103N7O9S3.2Na/c1-12-14-15-22-47-107-59(7)84-57(5)73-52-72-56(4)67(88(95-72)70-51-79(99)85-58(6)74(96-89(70)85)53-75-66(13-2)55(3)71(93-75)54-76(84)94-73)39-44-83(100)92-64-35-37-65(38-36-64)108-80-50-60(30-42-81-90(8,9)86-68-27-18-16-25-61(68)32-40-77(86)97(81)45-20-23-48-109(101,102)103)29-31-63(80)34-43-82-91(10,11)87-69-28-19-17-26-62(69)33-41-78(87)98(82)46-21-24-49-110(104,105)106;;/h16-19,25-28,30,32-38,40-43,50,52-54,56,59-60,67H,12-15,20-24,29,31,39,44-49,51H2,1-11H3,(H4-,92,93,94,95,96,99,100,101,102,103,104,105,106);;/q;2*+1/p-1/b42-30+,63-34-,82-43-;;/t56-,59?,60?,67-;;/m0../s1.

What are the key properties of disodium;4-[(2Z)-2-[(2Z)-2-[4-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]phenyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?

disodium;4-[(2Z)-2-[(2Z)-2-[4-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]phenyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate has a molecular weight of 1580.04 g/mol, XLogP of 13.65, 27 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-[(2Z)-2-[(2Z)-2-[4-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]phenyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 135508200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).