4-[(2E)-2-[(2E,4E)-5-[1-[6-[[6-amino-5-[[(2R)-2,6-bis[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]butane-1-sulfonate

C82H135N7O29S4 — CID 59309432

About 4-[(2E)-2-[(2E,4E)-5-[1-[6-[[6-amino-5-[[(2R)-2,6-bis[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]butane-1-sulfonate

4-[(2E)-2-[(2E,4E)-5-[1-[6-[[6-amino-5-[[(2R)-2,6-bis[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]butane-1-sulfonate (PubChem CID 59309432) has the molecular formula C82H135N7O29S4 and a molecular weight of 1811.27 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E,4E)-5-[1-[6-[[6-amino-5-[[(2R)-2,6-bis[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E,4E)-5-[1-[6-[[6-amino-5-[[(2R)-2,6-bis[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]butane-1-sulfonate
• PubChem CID: 59309432
• Molecular Formula: C82H135N7O29S4
• Molecular Weight: 1811.27 g/mol
• Exact Mass: 1809.82
• IUPAC Name: 4-[(2E)-2-[(2E,4E)-5-[1-[6-[[6-amino-5-[[(2R)-2,6-bis[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]butane-1-sulfonate
• SMILES: CCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCC)C(=O)NC(CCCCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)O)cc3C2(C)CCCCS(=O)(=O)O)C(C)(C)c2cc(S(=O)(=O)O)ccc21)C(N)=O
• InChI: InChI=1S/C82H135N7O29S4/c1-6-38-107-42-46-111-50-54-115-58-60-117-56-52-113-48-44-109-40-31-77(91)85-35-17-14-23-71(86-78(92)32-41-110-45-49-114-53-57-118-61-59-116-55-51-112-47-43-108-39-7-2)80(94)87-70(79(83)93)22-13-16-34-84-76(90)26-12-9-18-36-88-72-29-27-66(121(101,102)103)64-68(72)81(3,4)74(88)24-10-8-11-25-75-82(5,33-15-20-62-119(95,96)97)69-65-67(122(104,105)106)28-30-73(69)89(75)37-19-21-63-120(98,99)100/h8,10-11,24-25,27-30,64-65,70-71H,6-7,9,12-23,26,31-63H2,1-5H3,(H9-,83,84,85,86,87,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106)/t70?,71-,82?/m1/s1
• InChIKey: XUIMXCGVTIVEAM-JORPVCQLSA-N
• XLogP: 6.10
• TPSA: 496.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 75
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1811.27
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

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 4-[(2E)-2-[(2E,4E)-5-[1-[6-[[6-amino-5-[[(2R)-2,6-bis[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[(2E)-2-[(2E,4E)-5-[1-[6-[[6-amino-5-[[(2R)-2,6-bis[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]butane-1-sulfonate (CID 59309432) is 4-[(2E)-2-[(2E,4E)-5-[1-[6-[[6-amino-5-[[(2R)-2,6-bis[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[(2E)-2-[(2E,4E)-5-[1-[6-[[6-amino-5-[[(2R)-2,6-bis[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[(2E)-2-[(2E,4E)-5-[1-[6-[[6-amino-5-[[(2R)-2,6-bis[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]butane-1-sulfonate is CCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCC)C(=O)NC(CCCCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)O)cc3C2(C)CCCCS(=O)(=O)O)C(C)(C)c2cc(S(=O)(=O)O)ccc21)C(N)=O.

What is the InChIKey of 4-[(2E)-2-[(2E,4E)-5-[1-[6-[[6-amino-5-[[(2R)-2,6-bis[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]butane-1-sulfonate?

The InChIKey is XUIMXCGVTIVEAM-JORPVCQLSA-N. The full InChI is InChI=1S/C82H135N7O29S4/c1-6-38-107-42-46-111-50-54-115-58-60-117-56-52-113-48-44-109-40-31-77(91)85-35-17-14-23-71(86-78(92)32-41-110-45-49-114-53-57-118-61-59-116-55-51-112-47-43-108-39-7-2)80(94)87-70(79(83)93)22-13-16-34-84-76(90)26-12-9-18-36-88-72-29-27-66(121(101,102)103)64-68(72)81(3,4)74(88)24-10-8-11-25-75-82(5,33-15-20-62-119(95,96)97)69-65-67(122(104,105)106)28-30-73(69)89(75)37-19-21-63-120(98,99)100/h8,10-11,24-25,27-30,64-65,70-71H,6-7,9,12-23,26,31-63H2,1-5H3,(H9-,83,84,85,86,87,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106)/t70?,71-,82?/m1/s1.

What are the key properties of 4-[(2E)-2-[(2E,4E)-5-[1-[6-[[6-amino-5-[[(2R)-2,6-bis[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]butane-1-sulfonate?

4-[(2E)-2-[(2E,4E)-5-[1-[6-[[6-amino-5-[[(2R)-2,6-bis[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]butane-1-sulfonate has a molecular weight of 1811.27 g/mol, XLogP of 6.10, 75 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E,4E)-5-[1-[6-[[6-amino-5-[[(2R)-2,6-bis[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 59309432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).