(2E)-2-[(2E,4E,6E)-7-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid

C128H186N16O36S6+2 — CID 158408796

About (2E)-2-[(2E,4E,6E)-7-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid

(2E)-2-[(2E,4E,6E)-7-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 158408796) has the molecular formula C128H186N16O36S6+2 and a molecular weight of 2717.37 g/mol. Its IUPAC name is (2E)-2-[(2E,4E,6E)-7-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E,6E)-7-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 158408796
• Molecular Formula: C128H186N16O36S6+2
• Molecular Weight: 2717.37 g/mol
• Exact Mass: 2715.15
• IUPAC Name: (2E)-2-[(2E,4E,6E)-7-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: CCCNC(=O)C(CCCCNC(=O)CCCN(C)Cc1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C/C=C1/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)=[N+]2CCCS(=O)(=O)O)NC(=O)C(CO)CC(=O)C(CO)NC(=O)C(CCC(N)=O)CC(=O)C(NC(=O)C(CO)CC(=O)C(CO)NC(=O)C1CC(O)CN1C(=O)C(CCCCNC(=O)CCCN(C)Cc1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C/C=C1/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)=[N+]2CCCS(=O)(=O)O)NC(C)=O)C1CCCCC1
• InChI: InChI=1S/C128H184N16O36S6/c1-13-57-132-122(160)99(39-27-29-58-130-116(155)45-31-60-138(11)78-86-47-52-103-95(70-86)125(3,4)111(140(103)62-33-66-181(163,164)165)41-23-16-14-18-25-43-113-127(7,8)97-76-93(185(175,176)177)50-54-105(97)142(113)64-35-68-183(169,170)171)134-120(158)90(81-145)73-108(151)101(83-147)135-119(157)89(49-56-115(129)154)72-110(153)118(88-37-21-20-22-38-88)137-121(159)91(82-146)74-109(152)102(84-148)136-123(161)107-75-92(150)80-144(107)124(162)100(133-85(2)149)40-28-30-59-131-117(156)46-32-61-139(12)79-87-48-53-104-96(71-87)126(5,6)112(141(104)63-34-67-182(166,167)168)42-24-17-15-19-26-44-114-128(9,10)98-77-94(186(178,179)180)51-55-106(98)143(114)65-36-69-184(172,173)174/h14-19,23-26,41-44,47-48,50-55,70-71,76-77,88-92,99-102,107,118,145-148,150H,13,20-22,27-40,45-46,49,56-69,72-75,78-84H2,1-12H3,(H14-2,129,130,131,132,133,134,135,136,137,149,154,155,156,157,158,159,160,161,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180)/p+2
• InChIKey: LACFCQRYMPSBAW-UHFFFAOYSA-P
• XLogP: 6.91
• TPSA: 793.76 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 34
• Rotatable Bonds: 78
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2717.37
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 (2E)-2-[(2E,4E,6E)-7-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(2E,4E,6E)-7-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (CID 158408796) is (2E)-2-[(2E,4E,6E)-7-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2E,4E,6E)-7-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(2E,4E,6E)-7-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid is CCCNC(=O)C(CCCCNC(=O)CCCN(C)Cc1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C/C=C1/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)=[N+]2CCCS(=O)(=O)O)NC(=O)C(CO)CC(=O)C(CO)NC(=O)C(CCC(N)=O)CC(=O)C(NC(=O)C(CO)CC(=O)C(CO)NC(=O)C1CC(O)CN1C(=O)C(CCCCNC(=O)CCCN(C)Cc1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C/C=C1/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)=[N+]2CCCS(=O)(=O)O)NC(C)=O)C1CCCCC1.

What is the InChIKey of (2E)-2-[(2E,4E,6E)-7-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is LACFCQRYMPSBAW-UHFFFAOYSA-P. The full InChI is InChI=1S/C128H184N16O36S6/c1-13-57-132-122(160)99(39-27-29-58-130-116(155)45-31-60-138(11)78-86-47-52-103-95(70-86)125(3,4)111(140(103)62-33-66-181(163,164)165)41-23-16-14-18-25-43-113-127(7,8)97-76-93(185(175,176)177)50-54-105(97)142(113)64-35-68-183(169,170)171)134-120(158)90(81-145)73-108(151)101(83-147)135-119(157)89(49-56-115(129)154)72-110(153)118(88-37-21-20-22-38-88)137-121(159)91(82-146)74-109(152)102(84-148)136-123(161)107-75-92(150)80-144(107)124(162)100(133-85(2)149)40-28-30-59-131-117(156)46-32-61-139(12)79-87-48-53-104-96(71-87)126(5,6)112(141(104)63-34-67-182(166,167)168)42-24-17-15-19-26-44-114-128(9,10)98-77-94(186(178,179)180)51-55-106(98)143(114)65-36-69-184(172,173)174/h14-19,23-26,41-44,47-48,50-55,70-71,76-77,88-92,99-102,107,118,145-148,150H,13,20-22,27-40,45-46,49,56-69,72-75,78-84H2,1-12H3,(H14-2,129,130,131,132,133,134,135,136,137,149,154,155,156,157,158,159,160,161,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180)/p+2.

What are the key properties of (2E)-2-[(2E,4E,6E)-7-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

(2E)-2-[(2E,4E,6E)-7-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 2717.37 g/mol, XLogP of 6.91, 78 rotatable bonds, 20 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E,6E)-7-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 158408796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).