2-[(1E,3E,5E)-5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-[3-[3-[[2-(carboxymethyl)-7-[7-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]-9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-9-yl]oxy]propylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]propylamino]-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate

C117H159N9O36S7-2 — CID 168817177

About 2-[(1E,3E,5E)-5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-[3-[3-[[2-(carboxymethyl)-7-[7-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]-9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-9-yl]oxy]propylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]propylamino]-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate

2-[(1E,3E,5E)-5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-[3-[3-[[2-(carboxymethyl)-7-[7-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]-9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-9-yl]oxy]propylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]propylamino]-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate (PubChem CID 168817177) has the molecular formula C117H159N9O36S7-2 and a molecular weight of 2492.05 g/mol. Its IUPAC name is 2-[(1E,3E,5E)-5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-[3-[3-[[2-(carboxymethyl)-7-[7-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]-9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-9-yl]oxy]propylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]propylamino]-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 2-[(1E,3E,5E)-5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-[3-[3-[[2-(carboxymethyl)-7-[7-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]-9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-9-yl]oxy]propylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]propylamino]-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
• PubChem CID: 168817177
• Molecular Formula: C117H159N9O36S7-2
• Molecular Weight: 2492.05 g/mol
• Exact Mass: 2489.89
• IUPAC Name: 2-[(1E,3E,5E)-5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-[3-[3-[[2-(carboxymethyl)-7-[7-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]-9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-9-yl]oxy]propylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]propylamino]-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
• SMILES: COCCOCCNS(=O)(=O)CCCOC1c2cc(CCC(=O)NCCN3C(=O)C=CC3=O)ccc2-c2ccc(-c3ccc4c(c3)C(OCCCS(=O)(=O)N(CCCNC(=O)CCCC3(C)C(/C=C/C=C/C=C5\C=C(C(C)(C)C)Oc6cc7c(cc65)C(C)=CC(C)(C)N7CCCS(=O)(=O)[O-])=[N+](CCCS(=O)(=O)[O-])c5ccc(S(=O)(=O)[O-])cc53)CCOCCOC)C(OCCCS(=O)(=O)NCCOCCOC)c3cc(CC(=O)O)ccc3-4)cc2C1OCCCS(=O)(=O)NCCOCCOC
• InChI: InChI=1S/C117H161N9O36S7/c1-83-82-116(5,6)126(48-18-72-168(144,145)146)102-81-103-95(80-94(83)102)88(78-105(162-103)115(2,3)4)23-13-12-14-24-104-117(7,100-79-89(169(147,148)149)31-36-101(100)124(104)47-17-71-167(141,142)143)40-15-25-106(127)118-41-16-46-123(50-58-157-66-62-153-11)166(139,140)70-22-54-161-114-99-77-87(30-35-93(99)91-33-27-85(75-110(131)132)74-97(91)112(114)159-52-20-68-164(135,136)121-44-56-155-64-60-151-9)86-29-34-92-90-32-26-84(28-37-107(128)119-42-49-125-108(129)38-39-109(125)130)73-96(90)111(158-51-19-67-163(133,134)120-43-55-154-63-59-150-8)113(98(92)76-86)160-53-21-69-165(137,138)122-45-57-156-65-61-152-10/h12-14,23-24,26-27,29-36,38-39,73-74,76-82,111-114,120-122H,15-22,25,28,37,40-72,75H2,1-11H3,(H5-,118,119,127,128,131,132,141,142,143,144,145,146,147,148,149)/p-2
• InChIKey: KRQWDWFQMJAGPG-UHFFFAOYSA-L
• XLogP: 10.18
• TPSA: 606.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 77
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2492.05
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 2-[(1E,3E,5E)-5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-[3-[3-[[2-(carboxymethyl)-7-[7-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]-9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-9-yl]oxy]propylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]propylamino]-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The IUPAC name of 2-[(1E,3E,5E)-5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-[3-[3-[[2-(carboxymethyl)-7-[7-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]-9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-9-yl]oxy]propylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]propylamino]-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate (CID 168817177) is 2-[(1E,3E,5E)-5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-[3-[3-[[2-(carboxymethyl)-7-[7-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]-9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-9-yl]oxy]propylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]propylamino]-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate.

What is the SMILES notation for 2-[(1E,3E,5E)-5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-[3-[3-[[2-(carboxymethyl)-7-[7-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]-9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-9-yl]oxy]propylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]propylamino]-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The canonical SMILES for 2-[(1E,3E,5E)-5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-[3-[3-[[2-(carboxymethyl)-7-[7-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]-9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-9-yl]oxy]propylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]propylamino]-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate is COCCOCCNS(=O)(=O)CCCOC1c2cc(CCC(=O)NCCN3C(=O)C=CC3=O)ccc2-c2ccc(-c3ccc4c(c3)C(OCCCS(=O)(=O)N(CCCNC(=O)CCCC3(C)C(/C=C/C=C/C=C5\C=C(C(C)(C)C)Oc6cc7c(cc65)C(C)=CC(C)(C)N7CCCS(=O)(=O)[O-])=[N+](CCCS(=O)(=O)[O-])c5ccc(S(=O)(=O)[O-])cc53)CCOCCOC)C(OCCCS(=O)(=O)NCCOCCOC)c3cc(CC(=O)O)ccc3-4)cc2C1OCCCS(=O)(=O)NCCOCCOC.

What is the InChIKey of 2-[(1E,3E,5E)-5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-[3-[3-[[2-(carboxymethyl)-7-[7-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]-9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-9-yl]oxy]propylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]propylamino]-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The InChIKey is KRQWDWFQMJAGPG-UHFFFAOYSA-L. The full InChI is InChI=1S/C117H161N9O36S7/c1-83-82-116(5,6)126(48-18-72-168(144,145)146)102-81-103-95(80-94(83)102)88(78-105(162-103)115(2,3)4)23-13-12-14-24-104-117(7,100-79-89(169(147,148)149)31-36-101(100)124(104)47-17-71-167(141,142)143)40-15-25-106(127)118-41-16-46-123(50-58-157-66-62-153-11)166(139,140)70-22-54-161-114-99-77-87(30-35-93(99)91-33-27-85(75-110(131)132)74-97(91)112(114)159-52-20-68-164(135,136)121-44-56-155-64-60-151-9)86-29-34-92-90-32-26-84(28-37-107(128)119-42-49-125-108(129)38-39-109(125)130)73-96(90)111(158-51-19-67-163(133,134)120-43-55-154-63-59-150-8)113(98(92)76-86)160-53-21-69-165(137,138)122-45-57-156-65-61-152-10/h12-14,23-24,26-27,29-36,38-39,73-74,76-82,111-114,120-122H,15-22,25,28,37,40-72,75H2,1-11H3,(H5-,118,119,127,128,131,132,141,142,143,144,145,146,147,148,149)/p-2.

What are the key properties of 2-[(1E,3E,5E)-5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-[3-[3-[[2-(carboxymethyl)-7-[7-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]-9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-9-yl]oxy]propylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]propylamino]-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

2-[(1E,3E,5E)-5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-[3-[3-[[2-(carboxymethyl)-7-[7-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]-9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-9-yl]oxy]propylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]propylamino]-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate has a molecular weight of 2492.05 g/mol, XLogP of 10.18, 77 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E,5E)-5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-[3-[3-[[2-(carboxymethyl)-7-[7-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]-9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-9-yl]oxy]propylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]propylamino]-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate is sourced from PubChem (CID 168817177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).