9-[4-[2-[[(2S)-6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylcarbamoyl]-2-carboxyphenyl]-6-methylidenexanthen-3-olate;(2Z)-1-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;methane

C166H191N22O23S2- — CID 157402455

About 9-[4-[2-[[(2S)-6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylcarbamoyl]-2-carboxyphenyl]-6-methylidenexanthen-3-olate;(2Z)-1-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;methane

9-[4-[2-[[(2S)-6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylcarbamoyl]-2-carboxyphenyl]-6-methylidenexanthen-3-olate;(2Z)-1-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;methane (PubChem CID 157402455) has the molecular formula C166H191N22O23S2- and a molecular weight of 2926.62 g/mol. Its IUPAC name is 9-[4-[2-[[(2S)-6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylcarbamoyl]-2-carboxyphenyl]-6-methylidenexanthen-3-olate;(2Z)-1-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;methane.

Molecular Properties

• Compound Name: 9-[4-[2-[[(2S)-6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylcarbamoyl]-2-carboxyphenyl]-6-methylidenexanthen-3-olate;(2Z)-1-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;methane
• PubChem CID: 157402455
• Molecular Formula: C166H191N22O23S2-
• Molecular Weight: 2926.62 g/mol
• Exact Mass: 2924.39
• IUPAC Name: 9-[4-[2-[[(2S)-6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylcarbamoyl]-2-carboxyphenyl]-6-methylidenexanthen-3-olate;(2Z)-1-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;methane
• SMILES: C.C=c1ccc2c(c1)Oc1cc([O-])ccc1C=2c1ccc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(N(C)C)cc3Oc3cc(N(C)C)ccc32)NC(=O)C2(NC(=O)c3ccc(N4CCN(CC)CC4)cc3)CCCCC2)cc1C(=O)O.CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(CCNC(=O)CCCN(C)c2ccc(/N=N/c3ccc4nc5ccc(N(CC)CC)cc5[n+](-c5ccccc5)c4c3)cc2)cc1)C(=O)NCCNC(=O)CCCCCN1/C(=C\C=C\C=C\C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C90H109N13O11S2.C75H79N9O12.CH4/c1-10-74(87(107)93-54-53-92-84(104)33-24-17-25-56-102-79-50-46-71(116(112,113)114)61-73(79)90(7,8)83(102)32-23-16-22-31-82-89(5,6)72-60-70(115(109,110)111)45-49-78(72)101(82)13-4)95-88(108)77(57-63-27-18-14-19-28-63)96-86(106)64-37-35-62(36-38-64)51-52-91-85(105)34-26-55-99(9)67-42-39-65(40-43-67)97-98-66-41-47-75-80(58-66)103(68-29-20-15-21-30-68)81-59-69(100(11-2)12-3)44-48-76(81)94-75;1-7-83-35-37-84(38-36-83)49-19-15-46(16-20-49)69(88)80-74(30-10-8-11-31-74)73(93)79-61(70(89)78-34-33-77-68(87)47-17-25-53(56(40-47)71(90)91)66-54-24-14-45(2)39-62(54)94-63-44-52(85)23-26-55(63)66)13-9-12-32-76-67(86)48-18-27-58-57(41-48)72(92)96-75(58)59-28-21-50(81(3)4)42-64(59)95-65-43-51(82(5)6)22-29-60(65)75;/h15-16,20-23,29-32,35-50,58-61,63,74,77H,10-14,17-19,24-28,33-34,51-57H2,1-9H3,(H5-2,91,92,93,95,96,104,105,106,107,108,109,110,111,112,113,114);14-29,39-44,61,85H,2,7-13,30-38H2,1,3-6H3,(H,76,86)(H,77,87)(H,78,89)(H,79,93)(H,80,88)(H,90,91);1H4/p-1/t74-,77-;61-;/m00./s1
• InChIKey: BNIFTVVFNYTUHY-YEXKFYJMSA-M
• XLogP: 21.72
• TPSA: 577.70 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 58
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2926.62
LogP ≤ 5	21.72
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-[[(2S)-6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylcarbamoyl]-2-carboxyphenyl]-6-methylidenexanthen-3-olate;(2Z)-1-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;methane?

The IUPAC name of 9-[4-[2-[[(2S)-6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylcarbamoyl]-2-carboxyphenyl]-6-methylidenexanthen-3-olate;(2Z)-1-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;methane (CID 157402455) is 9-[4-[2-[[(2S)-6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylcarbamoyl]-2-carboxyphenyl]-6-methylidenexanthen-3-olate;(2Z)-1-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;methane.

What is the SMILES notation for 9-[4-[2-[[(2S)-6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylcarbamoyl]-2-carboxyphenyl]-6-methylidenexanthen-3-olate;(2Z)-1-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;methane?

The canonical SMILES for 9-[4-[2-[[(2S)-6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylcarbamoyl]-2-carboxyphenyl]-6-methylidenexanthen-3-olate;(2Z)-1-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;methane is C.C=c1ccc2c(c1)Oc1cc([O-])ccc1C=2c1ccc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(N(C)C)cc3Oc3cc(N(C)C)ccc32)NC(=O)C2(NC(=O)c3ccc(N4CCN(CC)CC4)cc3)CCCCC2)cc1C(=O)O.CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(CCNC(=O)CCCN(C)c2ccc(/N=N/c3ccc4nc5ccc(N(CC)CC)cc5[n+](-c5ccccc5)c4c3)cc2)cc1)C(=O)NCCNC(=O)CCCCCN1/C(=C\C=C\C=C\C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of 9-[4-[2-[[(2S)-6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylcarbamoyl]-2-carboxyphenyl]-6-methylidenexanthen-3-olate;(2Z)-1-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;methane?

The InChIKey is BNIFTVVFNYTUHY-YEXKFYJMSA-M. The full InChI is InChI=1S/C90H109N13O11S2.C75H79N9O12.CH4/c1-10-74(87(107)93-54-53-92-84(104)33-24-17-25-56-102-79-50-46-71(116(112,113)114)61-73(79)90(7,8)83(102)32-23-16-22-31-82-89(5,6)72-60-70(115(109,110)111)45-49-78(72)101(82)13-4)95-88(108)77(57-63-27-18-14-19-28-63)96-86(106)64-37-35-62(36-38-64)51-52-91-85(105)34-26-55-99(9)67-42-39-65(40-43-67)97-98-66-41-47-75-80(58-66)103(68-29-20-15-21-30-68)81-59-69(100(11-2)12-3)44-48-76(81)94-75;1-7-83-35-37-84(38-36-83)49-19-15-46(16-20-49)69(88)80-74(30-10-8-11-31-74)73(93)79-61(70(89)78-34-33-77-68(87)47-17-25-53(56(40-47)71(90)91)66-54-24-14-45(2)39-62(54)94-63-44-52(85)23-26-55(63)66)13-9-12-32-76-67(86)48-18-27-58-57(41-48)72(92)96-75(58)59-28-21-50(81(3)4)42-64(59)95-65-43-51(82(5)6)22-29-60(65)75;/h15-16,20-23,29-32,35-50,58-61,63,74,77H,10-14,17-19,24-28,33-34,51-57H2,1-9H3,(H5-2,91,92,93,95,96,104,105,106,107,108,109,110,111,112,113,114);14-29,39-44,61,85H,2,7-13,30-38H2,1,3-6H3,(H,76,86)(H,77,87)(H,78,89)(H,79,93)(H,80,88)(H,90,91);1H4/p-1/t74-,77-;61-;/m00./s1.

What are the key properties of 9-[4-[2-[[(2S)-6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylcarbamoyl]-2-carboxyphenyl]-6-methylidenexanthen-3-olate;(2Z)-1-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;methane?

9-[4-[2-[[(2S)-6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylcarbamoyl]-2-carboxyphenyl]-6-methylidenexanthen-3-olate;(2Z)-1-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;methane has a molecular weight of 2926.62 g/mol, XLogP of 21.72, 58 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2-[[(2S)-6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylcarbamoyl]-2-carboxyphenyl]-6-methylidenexanthen-3-olate;(2Z)-1-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;methane is sourced from PubChem (CID 157402455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).