3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;6-[5-(2-butanoyl-6-pentanoyl-4-pyridinyl)-2,3,3-trimethylindol-1-ium-1-yl]hexanoic acid;bis(carbon dioxide);pentakis(sulfur trioxide);1,1,3-trimethoxybutane

C148H191N18O52S11+ — CID 159545080

About 3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;6-[5-(2-butanoyl-6-pentanoyl-4-pyridinyl)-2,3,3-trimethylindol-1-ium-1-yl]hexanoic acid;bis(carbon dioxide);pentakis(sulfur trioxide);1,1,3-trimethoxybutane

3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;6-[5-(2-butanoyl-6-pentanoyl-4-pyridinyl)-2,3,3-trimethylindol-1-ium-1-yl]hexanoic acid;bis(carbon dioxide);pentakis(sulfur trioxide);1,1,3-trimethoxybutane (PubChem CID 159545080) has the molecular formula C148H191N18O52S11+ and a molecular weight of 3406.97 g/mol. Its IUPAC name is 3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;6-[5-(2-butanoyl-6-pentanoyl-4-pyridinyl)-2,3,3-trimethylindol-1-ium-1-yl]hexanoic acid;bis(carbon dioxide);pentakis(sulfur trioxide);1,1,3-trimethoxybutane.

Molecular Properties

• Compound Name: 3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;6-[5-(2-butanoyl-6-pentanoyl-4-pyridinyl)-2,3,3-trimethylindol-1-ium-1-yl]hexanoic acid;bis(carbon dioxide);pentakis(sulfur trioxide);1,1,3-trimethoxybutane
• PubChem CID: 159545080
• Molecular Formula: C148H191N18O52S11+
• Molecular Weight: 3406.97 g/mol
• Exact Mass: 3403.98
• IUPAC Name: 3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;6-[5-(2-butanoyl-6-pentanoyl-4-pyridinyl)-2,3,3-trimethylindol-1-ium-1-yl]hexanoic acid;bis(carbon dioxide);pentakis(sulfur trioxide);1,1,3-trimethoxybutane
• SMILES: CCCCC(=O)c1cc(-c2ccc3c(c2)C(C)(C)C(C)=[N+]3CCCCCC(=O)O)cc(C(=O)CCC)n1.CCCCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3ccc(-c4cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c4)cc3C2(C)C)C(C)(C)c2cc(-c3cc(C(=O)NCC)nc(C(=O)NCC)c3)ccc21.CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3ccc(-c4cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c4)cc3C2(C)C)C(C)(C)c2cc(-c3cc(C(=O)NCC)nc(C(=O)NCC)c3)ccc21.COC(C)CC(OC)OC.O=C=O.O=C=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C55H68N8O13S3.C53H66N8O13S3.C31H40N2O4.C7H16O3.2CO2.5O3S/c1-8-11-15-25-62-46-21-19-36(38-32-42(50(64)56-9-2)60-43(33-38)51(65)57-10-3)30-40(46)54(4,5)48(62)17-13-12-14-18-49-55(6,7)41-31-37(20-22-47(41)63(49)26-16-27-77(68,69)70)39-34-44(52(66)58-23-28-78(71,72)73)61-45(35-39)53(67)59-24-29-79(74,75)76;1-8-11-12-23-60-44-19-17-34(36-30-40(48(62)54-9-2)58-41(31-36)49(63)55-10-3)28-38(44)52(4,5)46(60)15-13-16-47-53(6,7)39-29-35(18-20-45(39)61(47)24-14-25-75(66,67)68)37-32-42(50(64)56-21-26-76(69,70)71)59-43(33-37)51(65)57-22-27-77(72,73)74;1-6-8-13-29(35)26-20-23(19-25(32-26)28(34)12-7-2)22-15-16-27-24(18-22)31(4,5)21(3)33(27)17-11-9-10-14-30(36)37;1-6(8-2)5-7(9-3)10-4;2*2-1-3;5*1-4(2)3/h12-14,17-22,30-35H,8-11,15-16,23-29H2,1-7H3,(H6-,56,57,58,59,64,65,66,67,68,69,70,71,72,73,74,75,76);13,15-20,28-33H,8-12,14,21-27H2,1-7H3,(H6-,54,55,56,57,62,63,64,65,66,67,68,69,70,71,72,73,74);15-16,18-20H,6-14,17H2,1-5H3;6-7H,5H2,1-4H3;;;;;;;/p+1
• InChIKey: MSCDKTYEYVDBOH-UHFFFAOYSA-O
• XLogP: 13.11
• TPSA: 1068.10 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 54
• Rotatable Bonds: 68
• Heavy Atoms: 229
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3406.97
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;6-[5-(2-butanoyl-6-pentanoyl-4-pyridinyl)-2,3,3-trimethylindol-1-ium-1-yl]hexanoic acid;bis(carbon dioxide);pentakis(sulfur trioxide);1,1,3-trimethoxybutane?

The IUPAC name of 3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;6-[5-(2-butanoyl-6-pentanoyl-4-pyridinyl)-2,3,3-trimethylindol-1-ium-1-yl]hexanoic acid;bis(carbon dioxide);pentakis(sulfur trioxide);1,1,3-trimethoxybutane (CID 159545080) is 3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;6-[5-(2-butanoyl-6-pentanoyl-4-pyridinyl)-2,3,3-trimethylindol-1-ium-1-yl]hexanoic acid;bis(carbon dioxide);pentakis(sulfur trioxide);1,1,3-trimethoxybutane.

What is the SMILES notation for 3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;6-[5-(2-butanoyl-6-pentanoyl-4-pyridinyl)-2,3,3-trimethylindol-1-ium-1-yl]hexanoic acid;bis(carbon dioxide);pentakis(sulfur trioxide);1,1,3-trimethoxybutane?

The canonical SMILES for 3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;6-[5-(2-butanoyl-6-pentanoyl-4-pyridinyl)-2,3,3-trimethylindol-1-ium-1-yl]hexanoic acid;bis(carbon dioxide);pentakis(sulfur trioxide);1,1,3-trimethoxybutane is CCCCC(=O)c1cc(-c2ccc3c(c2)C(C)(C)C(C)=[N+]3CCCCCC(=O)O)cc(C(=O)CCC)n1.CCCCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3ccc(-c4cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c4)cc3C2(C)C)C(C)(C)c2cc(-c3cc(C(=O)NCC)nc(C(=O)NCC)c3)ccc21.CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3ccc(-c4cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c4)cc3C2(C)C)C(C)(C)c2cc(-c3cc(C(=O)NCC)nc(C(=O)NCC)c3)ccc21.COC(C)CC(OC)OC.O=C=O.O=C=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;6-[5-(2-butanoyl-6-pentanoyl-4-pyridinyl)-2,3,3-trimethylindol-1-ium-1-yl]hexanoic acid;bis(carbon dioxide);pentakis(sulfur trioxide);1,1,3-trimethoxybutane?

The InChIKey is MSCDKTYEYVDBOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H68N8O13S3.C53H66N8O13S3.C31H40N2O4.C7H16O3.2CO2.5O3S/c1-8-11-15-25-62-46-21-19-36(38-32-42(50(64)56-9-2)60-43(33-38)51(65)57-10-3)30-40(46)54(4,5)48(62)17-13-12-14-18-49-55(6,7)41-31-37(20-22-47(41)63(49)26-16-27-77(68,69)70)39-34-44(52(66)58-23-28-78(71,72)73)61-45(35-39)53(67)59-24-29-79(74,75)76;1-8-11-12-23-60-44-19-17-34(36-30-40(48(62)54-9-2)58-41(31-36)49(63)55-10-3)28-38(44)52(4,5)46(60)15-13-16-47-53(6,7)39-29-35(18-20-45(39)61(47)24-14-25-75(66,67)68)37-32-42(50(64)56-21-26-76(69,70)71)59-43(33-37)51(65)57-22-27-77(72,73)74;1-6-8-13-29(35)26-20-23(19-25(32-26)28(34)12-7-2)22-15-16-27-24(18-22)31(4,5)21(3)33(27)17-11-9-10-14-30(36)37;1-6(8-2)5-7(9-3)10-4;2*2-1-3;5*1-4(2)3/h12-14,17-22,30-35H,8-11,15-16,23-29H2,1-7H3,(H6-,56,57,58,59,64,65,66,67,68,69,70,71,72,73,74,75,76);13,15-20,28-33H,8-12,14,21-27H2,1-7H3,(H6-,54,55,56,57,62,63,64,65,66,67,68,69,70,71,72,73,74);15-16,18-20H,6-14,17H2,1-5H3;6-7H,5H2,1-4H3;;;;;;;/p+1.

What are the key properties of 3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;6-[5-(2-butanoyl-6-pentanoyl-4-pyridinyl)-2,3,3-trimethylindol-1-ium-1-yl]hexanoic acid;bis(carbon dioxide);pentakis(sulfur trioxide);1,1,3-trimethoxybutane?

3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;6-[5-(2-butanoyl-6-pentanoyl-4-pyridinyl)-2,3,3-trimethylindol-1-ium-1-yl]hexanoic acid;bis(carbon dioxide);pentakis(sulfur trioxide);1,1,3-trimethoxybutane has a molecular weight of 3406.97 g/mol, XLogP of 13.11, 68 rotatable bonds, 13 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;6-[5-(2-butanoyl-6-pentanoyl-4-pyridinyl)-2,3,3-trimethylindol-1-ium-1-yl]hexanoic acid;bis(carbon dioxide);pentakis(sulfur trioxide);1,1,3-trimethoxybutane is sourced from PubChem (CID 159545080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).