2-[7-[9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-7-[3-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]-9,10-dihydrophenanthren-2-yl]-9-[3-[3-[4-[2-[5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoylamino]propyl-[2-(2-methoxyethoxy)ethyl]sulfamoyl]propoxy]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]acetic acid

C118H166N9O36S8+ — CID 174085040

About 2-[7-[9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-7-[3-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]-9,10-dihydrophenanthren-2-yl]-9-[3-[3-[4-[2-[5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoylamino]propyl-[2-(2-methoxyethoxy)ethyl]sulfamoyl]propoxy]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]acetic acid

2-[7-[9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-7-[3-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]-9,10-dihydrophenanthren-2-yl]-9-[3-[3-[4-[2-[5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoylamino]propyl-[2-(2-methoxyethoxy)ethyl]sulfamoyl]propoxy]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]acetic acid (PubChem CID 174085040) has the molecular formula C118H166N9O36S8+ and a molecular weight of 2543.19 g/mol. Its IUPAC name is 2-[7-[9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-7-[3-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]-9,10-dihydrophenanthren-2-yl]-9-[3-[3-[4-[2-[5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoylamino]propyl-[2-(2-methoxyethoxy)ethyl]sulfamoyl]propoxy]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-7-[3-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]-9,10-dihydrophenanthren-2-yl]-9-[3-[3-[4-[2-[5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoylamino]propyl-[2-(2-methoxyethoxy)ethyl]sulfamoyl]propoxy]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]acetic acid
• PubChem CID: 174085040
• Molecular Formula: C118H166N9O36S8+
• Molecular Weight: 2543.19 g/mol
• Exact Mass: 2540.92
• IUPAC Name: 2-[7-[9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-7-[3-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]-9,10-dihydrophenanthren-2-yl]-9-[3-[3-[4-[2-[5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoylamino]propyl-[2-(2-methoxyethoxy)ethyl]sulfamoyl]propoxy]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]acetic acid
• SMILES: COCCOCCNS(=O)(=O)CCCOC1c2cc(CCC(=O)NCCN3C(=O)CC(SC)C3=O)ccc2-c2ccc(-c3ccc4c(c3)C(OCCCS(=O)(=O)N(CCCNC(=O)CCCC3(C)C(C=CC=CC=C5C=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/C118H165N9O36S8/c1-83-82-117(5,6)127(47-19-71-170(145,146)147)102-80-103-95(79-94(83)102)88(77-106(163-103)116(2,3)4)24-14-13-15-25-105-118(7,100-78-89(171(148,149)150)32-37-101(100)125(105)46-18-70-169(142,143)144)39-16-26-107(128)119-40-17-45-124(49-57-158-65-61-154-11)168(140,141)69-23-53-162-114-99-76-87(31-36-93(99)91-34-28-85(74-110(131)132)73-97(91)112(114)160-51-21-67-166(136,137)122-43-55-156-63-59-152-9)86-30-35-92-90-33-27-84(29-38-108(129)120-41-48-126-109(130)81-104(164-12)115(126)133)72-96(90)111(159-50-20-66-165(134,135)121-42-54-155-62-58-151-8)113(98(92)75-86)161-52-22-68-167(138,139)123-44-56-157-64-60-153-10/h13-15,24-25,27-28,30-37,72-73,75-80,82,104,111-114,121-123H,16-23,26,29,38-71,74,81H2,1-12H3,(H5-,119,120,128,129,131,132,142,143,144,145,146,147,148,149,150)/p+1
• InChIKey: IJNWUEYHKPNFAG-UHFFFAOYSA-O
• XLogP: 11.77
• TPSA: 598.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 34
• Rotatable Bonds: 78
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2543.19
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	34

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-[7-[9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-7-[3-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]-9,10-dihydrophenanthren-2-yl]-9-[3-[3-[4-[2-[5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoylamino]propyl-[2-(2-methoxyethoxy)ethyl]sulfamoyl]propoxy]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]acetic acid?

The IUPAC name of 2-[7-[9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-7-[3-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]-9,10-dihydrophenanthren-2-yl]-9-[3-[3-[4-[2-[5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoylamino]propyl-[2-(2-methoxyethoxy)ethyl]sulfamoyl]propoxy]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]acetic acid (CID 174085040) is 2-[7-[9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-7-[3-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]-9,10-dihydrophenanthren-2-yl]-9-[3-[3-[4-[2-[5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoylamino]propyl-[2-(2-methoxyethoxy)ethyl]sulfamoyl]propoxy]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]acetic acid.

What is the SMILES notation for 2-[7-[9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-7-[3-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]-9,10-dihydrophenanthren-2-yl]-9-[3-[3-[4-[2-[5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoylamino]propyl-[2-(2-methoxyethoxy)ethyl]sulfamoyl]propoxy]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]acetic acid?

The canonical SMILES for 2-[7-[9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-7-[3-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]-9,10-dihydrophenanthren-2-yl]-9-[3-[3-[4-[2-[5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoylamino]propyl-[2-(2-methoxyethoxy)ethyl]sulfamoyl]propoxy]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]acetic acid is COCCOCCNS(=O)(=O)CCCOC1c2cc(CCC(=O)NCCN3C(=O)CC(SC)C3=O)ccc2-c2ccc(-c3ccc4c(c3)C(OCCCS(=O)(=O)N(CCCNC(=O)CCCC3(C)C(C=CC=CC=C5C=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-[7-[9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-7-[3-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]-9,10-dihydrophenanthren-2-yl]-9-[3-[3-[4-[2-[5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoylamino]propyl-[2-(2-methoxyethoxy)ethyl]sulfamoyl]propoxy]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]acetic acid?

The InChIKey is IJNWUEYHKPNFAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C118H165N9O36S8/c1-83-82-117(5,6)127(47-19-71-170(145,146)147)102-80-103-95(79-94(83)102)88(77-106(163-103)116(2,3)4)24-14-13-15-25-105-118(7,100-78-89(171(148,149)150)32-37-101(100)125(105)46-18-70-169(142,143)144)39-16-26-107(128)119-40-17-45-124(49-57-158-65-61-154-11)168(140,141)69-23-53-162-114-99-76-87(31-36-93(99)91-34-28-85(74-110(131)132)73-97(91)112(114)160-51-21-67-166(136,137)122-43-55-156-63-59-152-9)86-30-35-92-90-33-27-84(29-38-108(129)120-41-48-126-109(130)81-104(164-12)115(126)133)72-96(90)111(159-50-20-66-165(134,135)121-42-54-155-62-58-151-8)113(98(92)75-86)161-52-22-68-167(138,139)123-44-56-157-64-60-153-10/h13-15,24-25,27-28,30-37,72-73,75-80,82,104,111-114,121-123H,16-23,26,29,38-71,74,81H2,1-12H3,(H5-,119,120,128,129,131,132,142,143,144,145,146,147,148,149,150)/p+1.

What are the key properties of 2-[7-[9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-7-[3-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]-9,10-dihydrophenanthren-2-yl]-9-[3-[3-[4-[2-[5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoylamino]propyl-[2-(2-methoxyethoxy)ethyl]sulfamoyl]propoxy]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]acetic acid?

2-[7-[9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-7-[3-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]-9,10-dihydrophenanthren-2-yl]-9-[3-[3-[4-[2-[5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoylamino]propyl-[2-(2-methoxyethoxy)ethyl]sulfamoyl]propoxy]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]acetic acid has a molecular weight of 2543.19 g/mol, XLogP of 11.77, 78 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[9,10-bis[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-7-[3-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]-9,10-dihydrophenanthren-2-yl]-9-[3-[3-[4-[2-[5-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoylamino]propyl-[2-(2-methoxyethoxy)ethyl]sulfamoyl]propoxy]-10-[3-[2-(2-methoxyethoxy)ethylsulfamoyl]propoxy]-9,10-dihydrophenanthren-2-yl]acetic acid is sourced from PubChem (CID 174085040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).