2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[2-[5-[4-[[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-phenoxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]methyl]triazol-1-yl]pentanoylamino]-5-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;tris(sulfur trioxide)

C132H174N25O43S4+ — CID 159883516

About 2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[2-[5-[4-[[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-phenoxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]methyl]triazol-1-yl]pentanoylamino]-5-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;tris(sulfur trioxide)

2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[2-[5-[4-[[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-phenoxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]methyl]triazol-1-yl]pentanoylamino]-5-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;tris(sulfur trioxide) (PubChem CID 159883516) has the molecular formula C132H174N25O43S4+ and a molecular weight of 2927.24 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[2-[5-[4-[[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-phenoxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]methyl]triazol-1-yl]pentanoylamino]-5-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;tris(sulfur trioxide).

Molecular Properties

• Compound Name: 2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[2-[5-[4-[[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-phenoxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]methyl]triazol-1-yl]pentanoylamino]-5-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;tris(sulfur trioxide)
• PubChem CID: 159883516
• Molecular Formula: C132H174N25O43S4+
• Molecular Weight: 2927.24 g/mol
• Exact Mass: 2925.11
• IUPAC Name: 2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[2-[5-[4-[[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-phenoxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]methyl]triazol-1-yl]pentanoylamino]-5-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;tris(sulfur trioxide)
• SMILES: CC(=O)CCC(NC(=O)CCCCn1cc(CNC(=O)CCc2ccc(O)c(CN(CCN(CC(=O)O)Cc3cc(CCC(=O)NCCOCCOCCNC(=O)CCCCC[N+]4=C(/C=C/C5=C(Oc6ccccc6)/C(=C\C=C6/N(CCCCS(=O)(=O)O)c7ccccc7C6(C)C)CCC5)C(C)(C)c5ccccc54)ccc3O)CC(=O)O)c2)nn1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C132H173N25O34S.3O3S/c1-84(158)34-41-98(123(176)147-104(70-92-73-134-82-141-92)126(179)145-100(43-52-117(167)168)125(178)148-105(71-93-74-135-83-142-93)127(180)144-99(42-51-116(165)166)124(177)146-103(69-91-72-133-81-140-91)122(175)138-54-17-15-29-101(128(181)182)149-130(185)150-102(129(183)184)44-53-118(169)170)143-115(164)33-16-19-57-155-78-94(151-152-155)75-139-114(163)50-38-86-36-46-109(160)90(68-86)77-154(80-120(173)174)61-60-153(79-119(171)172)76-89-67-85(35-45-108(89)159)37-49-113(162)137-56-63-190-65-64-189-62-55-136-112(161)32-10-7-18-58-156-106-30-13-11-27-96(106)131(2,3)110(156)47-39-87-23-22-24-88(121(87)191-95-25-8-6-9-26-95)40-48-111-132(4,5)97-28-12-14-31-107(97)157(111)59-20-21-66-192(186,187)188;3*1-4(2)3/h6,8-9,11-14,25-28,30-31,35-36,39-40,45-48,67-68,72-74,78,81-83,98-105H,7,10,15-24,29,32-34,37-38,41-44,49-66,69-71,75-77,79-80H2,1-5H3,(H24-,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188);;;/p+1
• InChIKey: ZWTZFJAGRZOMOC-UHFFFAOYSA-O
• XLogP: 4.02
• TPSA: 1015.93 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 44
• Rotatable Bonds: 88
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2927.24
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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 2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[2-[5-[4-[[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-phenoxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]methyl]triazol-1-yl]pentanoylamino]-5-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;tris(sulfur trioxide)?

The IUPAC name of 2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[2-[5-[4-[[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-phenoxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]methyl]triazol-1-yl]pentanoylamino]-5-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;tris(sulfur trioxide) (CID 159883516) is 2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[2-[5-[4-[[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-phenoxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]methyl]triazol-1-yl]pentanoylamino]-5-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;tris(sulfur trioxide).

What is the SMILES notation for 2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[2-[5-[4-[[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-phenoxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]methyl]triazol-1-yl]pentanoylamino]-5-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;tris(sulfur trioxide)?

The canonical SMILES for 2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[2-[5-[4-[[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-phenoxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]methyl]triazol-1-yl]pentanoylamino]-5-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;tris(sulfur trioxide) is CC(=O)CCC(NC(=O)CCCCn1cc(CNC(=O)CCc2ccc(O)c(CN(CCN(CC(=O)O)Cc3cc(CCC(=O)NCCOCCOCCNC(=O)CCCCC[N+]4=C(/C=C/C5=C(Oc6ccccc6)/C(=C\C=C6/N(CCCCS(=O)(=O)O)c7ccccc7C6(C)C)CCC5)C(C)(C)c5ccccc54)ccc3O)CC(=O)O)c2)nn1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[2-[5-[4-[[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-phenoxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]methyl]triazol-1-yl]pentanoylamino]-5-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;tris(sulfur trioxide)?

The InChIKey is ZWTZFJAGRZOMOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C132H173N25O34S.3O3S/c1-84(158)34-41-98(123(176)147-104(70-92-73-134-82-141-92)126(179)145-100(43-52-117(167)168)125(178)148-105(71-93-74-135-83-142-93)127(180)144-99(42-51-116(165)166)124(177)146-103(69-91-72-133-81-140-91)122(175)138-54-17-15-29-101(128(181)182)149-130(185)150-102(129(183)184)44-53-118(169)170)143-115(164)33-16-19-57-155-78-94(151-152-155)75-139-114(163)50-38-86-36-46-109(160)90(68-86)77-154(80-120(173)174)61-60-153(79-119(171)172)76-89-67-85(35-45-108(89)159)37-49-113(162)137-56-63-190-65-64-189-62-55-136-112(161)32-10-7-18-58-156-106-30-13-11-27-96(106)131(2,3)110(156)47-39-87-23-22-24-88(121(87)191-95-25-8-6-9-26-95)40-48-111-132(4,5)97-28-12-14-31-107(97)157(111)59-20-21-66-192(186,187)188;3*1-4(2)3/h6,8-9,11-14,25-28,30-31,35-36,39-40,45-48,67-68,72-74,78,81-83,98-105H,7,10,15-24,29,32-34,37-38,41-44,49-66,69-71,75-77,79-80H2,1-5H3,(H24-,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188);;;/p+1.

What are the key properties of 2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[2-[5-[4-[[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-phenoxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]methyl]triazol-1-yl]pentanoylamino]-5-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;tris(sulfur trioxide)?

2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[2-[5-[4-[[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-phenoxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]methyl]triazol-1-yl]pentanoylamino]-5-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;tris(sulfur trioxide) has a molecular weight of 2927.24 g/mol, XLogP of 4.02, 88 rotatable bonds, 25 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[2-[5-[4-[[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-phenoxycyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]methyl]triazol-1-yl]pentanoylamino]-5-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;tris(sulfur trioxide) is sourced from PubChem (CID 159883516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).