trisodium;(2E)-2-[(2E)-2-[2-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenoxy]-3-[(E)-2-[3-methyl-5-sulfonato-3-(4-sulfonatobutyl)-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate

C59H73ClN3Na3O16S4 — CID 173040788

About trisodium;(2E)-2-[(2E)-2-[2-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenoxy]-3-[(E)-2-[3-methyl-5-sulfonato-3-(4-sulfonatobutyl)-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate

trisodium;(2E)-2-[(2E)-2-[2-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenoxy]-3-[(E)-2-[3-methyl-5-sulfonato-3-(4-sulfonatobutyl)-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate (PubChem CID 173040788) has the molecular formula C59H73ClN3Na3O16S4 and a molecular weight of 1312.93 g/mol. Its IUPAC name is trisodium;(2E)-2-[(2E)-2-[2-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenoxy]-3-[(E)-2-[3-methyl-5-sulfonato-3-(4-sulfonatobutyl)-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate.

Molecular Properties

• Compound Name: trisodium;(2E)-2-[(2E)-2-[2-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenoxy]-3-[(E)-2-[3-methyl-5-sulfonato-3-(4-sulfonatobutyl)-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate
• PubChem CID: 173040788
• Molecular Formula: C59H73ClN3Na3O16S4
• Molecular Weight: 1312.93 g/mol
• Exact Mass: 1311.33
• IUPAC Name: trisodium;(2E)-2-[(2E)-2-[2-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenoxy]-3-[(E)-2-[3-methyl-5-sulfonato-3-(4-sulfonatobutyl)-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate
• SMILES: CC1(CCCCS(=O)(=O)[O-])C(/C=C/C2=C(Oc3ccc(C(=O)NCCOCCOCCCCCCCl)cc3)/C(=C/C=C3/N4CCCc5ccc(S(=O)(=O)[O-])c(c54)C3(C)CCCCS(=O)(=O)[O-])CCC2)=[N+]2CCCc3ccc(S(=O)(=O)[O-])c1c32.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C59H76ClN3O16S4.3Na/c1-58(30-5-9-40-80(65,66)67)50(62-34-12-16-42-20-26-48(82(71,72)73)52(58)54(42)62)28-22-44-14-11-15-45(56(44)79-47-24-18-46(19-25-47)57(64)61-33-37-78-39-38-77-36-8-4-3-7-32-60)23-29-51-59(2,31-6-10-41-81(68,69)70)53-49(83(74,75)76)27-21-43-17-13-35-63(51)55(43)53;;;/h18-29H,3-17,30-41H2,1-2H3,(H4-,61,64,65,66,67,68,69,70,71,72,73,74,75,76);;;/q;3*+1/p-3
• InChIKey: FSAPBKNWPSZVEL-UHFFFAOYSA-K
• XLogP: -0.59
• TPSA: 291.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1312.93
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	1
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;(2E)-2-[(2E)-2-[2-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenoxy]-3-[(E)-2-[3-methyl-5-sulfonato-3-(4-sulfonatobutyl)-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate?

The IUPAC name of trisodium;(2E)-2-[(2E)-2-[2-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenoxy]-3-[(E)-2-[3-methyl-5-sulfonato-3-(4-sulfonatobutyl)-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate (CID 173040788) is trisodium;(2E)-2-[(2E)-2-[2-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenoxy]-3-[(E)-2-[3-methyl-5-sulfonato-3-(4-sulfonatobutyl)-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate.

What is the SMILES notation for trisodium;(2E)-2-[(2E)-2-[2-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenoxy]-3-[(E)-2-[3-methyl-5-sulfonato-3-(4-sulfonatobutyl)-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate?

The canonical SMILES for trisodium;(2E)-2-[(2E)-2-[2-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenoxy]-3-[(E)-2-[3-methyl-5-sulfonato-3-(4-sulfonatobutyl)-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate is CC1(CCCCS(=O)(=O)[O-])C(/C=C/C2=C(Oc3ccc(C(=O)NCCOCCOCCCCCCCl)cc3)/C(=C/C=C3/N4CCCc5ccc(S(=O)(=O)[O-])c(c54)C3(C)CCCCS(=O)(=O)[O-])CCC2)=[N+]2CCCc3ccc(S(=O)(=O)[O-])c1c32.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;(2E)-2-[(2E)-2-[2-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenoxy]-3-[(E)-2-[3-methyl-5-sulfonato-3-(4-sulfonatobutyl)-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate?

The InChIKey is FSAPBKNWPSZVEL-UHFFFAOYSA-K. The full InChI is InChI=1S/C59H76ClN3O16S4.3Na/c1-58(30-5-9-40-80(65,66)67)50(62-34-12-16-42-20-26-48(82(71,72)73)52(58)54(42)62)28-22-44-14-11-15-45(56(44)79-47-24-18-46(19-25-47)57(64)61-33-37-78-39-38-77-36-8-4-3-7-32-60)23-29-51-59(2,31-6-10-41-81(68,69)70)53-49(83(74,75)76)27-21-43-17-13-35-63(51)55(43)53;;;/h18-29H,3-17,30-41H2,1-2H3,(H4-,61,64,65,66,67,68,69,70,71,72,73,74,75,76);;;/q;3*+1/p-3.

What are the key properties of trisodium;(2E)-2-[(2E)-2-[2-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenoxy]-3-[(E)-2-[3-methyl-5-sulfonato-3-(4-sulfonatobutyl)-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate?

trisodium;(2E)-2-[(2E)-2-[2-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenoxy]-3-[(E)-2-[3-methyl-5-sulfonato-3-(4-sulfonatobutyl)-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate has a molecular weight of 1312.93 g/mol, XLogP of -0.59, 30 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(2E)-2-[(2E)-2-[2-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenoxy]-3-[(E)-2-[3-methyl-5-sulfonato-3-(4-sulfonatobutyl)-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate is sourced from PubChem (CID 173040788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).