1-(4-butanoyl-2,3,3-trimethylindol-6-yl)butan-1-one;tris(carbon dioxide);3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-pentyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-propyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4,6-di(butanoyl)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;oxathiolane 2,2-dioxide;pentakis(sulfur trioxide)

C123H166N10O57S13 — CID 158862360

About 1-(4-butanoyl-2,3,3-trimethylindol-6-yl)butan-1-one;tris(carbon dioxide);3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-pentyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-propyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4,6-di(butanoyl)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;oxathiolane 2,2-dioxide;pentakis(sulfur trioxide)

1-(4-butanoyl-2,3,3-trimethylindol-6-yl)butan-1-one;tris(carbon dioxide);3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-pentyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-propyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4,6-di(butanoyl)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;oxathiolane 2,2-dioxide;pentakis(sulfur trioxide) (PubChem CID 158862360) has the molecular formula C123H166N10O57S13 and a molecular weight of 3113.56 g/mol. Its IUPAC name is 1-(4-butanoyl-2,3,3-trimethylindol-6-yl)butan-1-one;tris(carbon dioxide);3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-pentyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-propyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4,6-di(butanoyl)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;oxathiolane 2,2-dioxide;pentakis(sulfur trioxide).

Molecular Properties

• Compound Name: 1-(4-butanoyl-2,3,3-trimethylindol-6-yl)butan-1-one;tris(carbon dioxide);3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-pentyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-propyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4,6-di(butanoyl)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;oxathiolane 2,2-dioxide;pentakis(sulfur trioxide)
• PubChem CID: 158862360
• Molecular Formula: C123H166N10O57S13
• Molecular Weight: 3113.56 g/mol
• Exact Mass: 3110.68
• IUPAC Name: 1-(4-butanoyl-2,3,3-trimethylindol-6-yl)butan-1-one;tris(carbon dioxide);3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-pentyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-propyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4,6-di(butanoyl)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;oxathiolane 2,2-dioxide;pentakis(sulfur trioxide)
• SMILES: C.C.CCCC(=O)c1cc(C(=O)CCC)c2c(c1)[N+](CCCS(=O)(=O)[O-])=C(C)C2(C)C.CCCC(=O)c1cc2c(c(C(=O)CCC)c1)C(C)(C)C(C)=N2.CCCCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3cccc(C(=O)O)c3C2(C)C)C(C)(C)c2c(C(=O)NCCS(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)cc21.CCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3cccc(C(=O)O)c3C2(C)C)C(C)(C)c2c(C(=O)NCCS(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)cc21.O=C=O.O=C=O.O=C=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S1(=O)CCCO1
• InChI: InChI=1S/C38H50N4O13S3.C36H46N4O13S3.C22H31NO5S.C19H25NO2.C3H6O3S.3CO2.2CH4.5O3S/c1-6-7-8-18-42-29-24-25(34(43)39-16-21-57(50,51)52)23-27(35(44)40-17-22-58(53,54)55)33(29)38(4,5)31(42)15-10-14-30-37(2,3)32-26(36(45)46)12-9-13-28(32)41(30)19-11-20-56(47,48)49;1-6-16-39-27-22-23(32(41)37-14-19-55(48,49)50)21-25(33(42)38-15-20-56(51,52)53)31(27)36(4,5)28(39)12-8-13-29-35(2,3)30-24(34(43)44)10-7-11-26(30)40(29)17-9-18-54(45,46)47;1-6-9-19(24)16-13-17(20(25)10-7-2)21-18(14-16)23(15(3)22(21,4)5)11-8-12-29(26,27)28;1-6-8-16(21)13-10-14(17(22)9-7-2)18-15(11-13)20-12(3)19(18,4)5;4-7(5)3-1-2-6-7;3*2-1-3;;;5*1-4(2)3/h9-10,12-15,23-24H,6-8,11,16-22H2,1-5H3,(H5-,39,40,43,44,45,46,47,48,49,50,51,52,53,54,55);7-8,10-13,21-22H,6,9,14-20H2,1-5H3,(H5-,37,38,41,42,43,44,45,46,47,48,49,50,51,52,53);13-14H,6-12H2,1-5H3;10-11H,6-9H2,1-5H3;1-3H2;;;;2*1H4
• InChIKey: MQMKWGLHEMEVOS-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 1078.07 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 54
• Rotatable Bonds: 52
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3113.56
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-butanoyl-2,3,3-trimethylindol-6-yl)butan-1-one;tris(carbon dioxide);3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-pentyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-propyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4,6-di(butanoyl)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;oxathiolane 2,2-dioxide;pentakis(sulfur trioxide)?

The IUPAC name of 1-(4-butanoyl-2,3,3-trimethylindol-6-yl)butan-1-one;tris(carbon dioxide);3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-pentyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-propyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4,6-di(butanoyl)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;oxathiolane 2,2-dioxide;pentakis(sulfur trioxide) (CID 158862360) is 1-(4-butanoyl-2,3,3-trimethylindol-6-yl)butan-1-one;tris(carbon dioxide);3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-pentyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-propyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4,6-di(butanoyl)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;oxathiolane 2,2-dioxide;pentakis(sulfur trioxide).

What is the SMILES notation for 1-(4-butanoyl-2,3,3-trimethylindol-6-yl)butan-1-one;tris(carbon dioxide);3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-pentyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-propyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4,6-di(butanoyl)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;oxathiolane 2,2-dioxide;pentakis(sulfur trioxide)?

The canonical SMILES for 1-(4-butanoyl-2,3,3-trimethylindol-6-yl)butan-1-one;tris(carbon dioxide);3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-pentyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-propyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4,6-di(butanoyl)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;oxathiolane 2,2-dioxide;pentakis(sulfur trioxide) is C.C.CCCC(=O)c1cc(C(=O)CCC)c2c(c1)[N+](CCCS(=O)(=O)[O-])=C(C)C2(C)C.CCCC(=O)c1cc2c(c(C(=O)CCC)c1)C(C)(C)C(C)=N2.CCCCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3cccc(C(=O)O)c3C2(C)C)C(C)(C)c2c(C(=O)NCCS(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)cc21.CCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3cccc(C(=O)O)c3C2(C)C)C(C)(C)c2c(C(=O)NCCS(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)cc21.O=C=O.O=C=O.O=C=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S1(=O)CCCO1.

What is the InChIKey of 1-(4-butanoyl-2,3,3-trimethylindol-6-yl)butan-1-one;tris(carbon dioxide);3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-pentyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-propyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4,6-di(butanoyl)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;oxathiolane 2,2-dioxide;pentakis(sulfur trioxide)?

The InChIKey is MQMKWGLHEMEVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O13S3.C36H46N4O13S3.C22H31NO5S.C19H25NO2.C3H6O3S.3CO2.2CH4.5O3S/c1-6-7-8-18-42-29-24-25(34(43)39-16-21-57(50,51)52)23-27(35(44)40-17-22-58(53,54)55)33(29)38(4,5)31(42)15-10-14-30-37(2,3)32-26(36(45)46)12-9-13-28(32)41(30)19-11-20-56(47,48)49;1-6-16-39-27-22-23(32(41)37-14-19-55(48,49)50)21-25(33(42)38-15-20-56(51,52)53)31(27)36(4,5)28(39)12-8-13-29-35(2,3)30-24(34(43)44)10-7-11-26(30)40(29)17-9-18-54(45,46)47;1-6-9-19(24)16-13-17(20(25)10-7-2)21-18(14-16)23(15(3)22(21,4)5)11-8-12-29(26,27)28;1-6-8-16(21)13-10-14(17(22)9-7-2)18-15(11-13)20-12(3)19(18,4)5;4-7(5)3-1-2-6-7;3*2-1-3;;;5*1-4(2)3/h9-10,12-15,23-24H,6-8,11,16-22H2,1-5H3,(H5-,39,40,43,44,45,46,47,48,49,50,51,52,53,54,55);7-8,10-13,21-22H,6,9,14-20H2,1-5H3,(H5-,37,38,41,42,43,44,45,46,47,48,49,50,51,52,53);13-14H,6-12H2,1-5H3;10-11H,6-9H2,1-5H3;1-3H2;;;;2*1H4;;;;;.

What are the key properties of 1-(4-butanoyl-2,3,3-trimethylindol-6-yl)butan-1-one;tris(carbon dioxide);3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-pentyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-propyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4,6-di(butanoyl)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;oxathiolane 2,2-dioxide;pentakis(sulfur trioxide)?

1-(4-butanoyl-2,3,3-trimethylindol-6-yl)butan-1-one;tris(carbon dioxide);3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-pentyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-propyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4,6-di(butanoyl)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;oxathiolane 2,2-dioxide;pentakis(sulfur trioxide) has a molecular weight of 3113.56 g/mol, XLogP of 9.20, 52 rotatable bonds, 10 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butanoyl-2,3,3-trimethylindol-6-yl)butan-1-one;tris(carbon dioxide);3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-pentyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-propyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4,6-di(butanoyl)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;oxathiolane 2,2-dioxide;pentakis(sulfur trioxide) is sourced from PubChem (CID 158862360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).