3-[2-[(E,3E)-3-[4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-ium-1-yl]propane-1-sulfonate

C142H192N12O36S4 — CID 159565910

About 3-[2-[(E,3E)-3-[4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-ium-1-yl]propane-1-sulfonate

3-[2-[(E,3E)-3-[4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 159565910) has the molecular formula C142H192N12O36S4 and a molecular weight of 2771.41 g/mol. Its IUPAC name is 3-[2-[(E,3E)-3-[4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(E,3E)-3-[4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 159565910
• Molecular Formula: C142H192N12O36S4
• Molecular Weight: 2771.41 g/mol
• Exact Mass: 2769.24
• IUPAC Name: 3-[2-[(E,3E)-3-[4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CCCNC(=O)c1cc(C(=O)NCCC)c2c(c1)N(CCCS(=O)(=O)O)/C(=C/C=C/C1=[N+](CCCS(=O)(=O)[O-])c3cc(C(=O)NCCC)cc(C(=O)NCCC)c3C1(C)C)C2(C)C.CCCOc1cc(C(=O)O)cc(OCCC)c1CCCNC(=O)c1cc(C(=O)NCCCc2c(OCCC)cc(C(=O)O)cc2OCCC)c2c(c1)N(CCCS(=O)(=O)O)/C(=C/C=C/C1=[N+](CCCS(=O)(=O)[O-])c3cc(C(=O)NCCCc4c(OCCC)cc(C(=O)O)cc4OCCC)cc(C(=O)NCCCc4c(OCCC)cc(C(=O)O)cc4OCCC)c3C1(C)C)C2(C)C
• InChI: InChI=1S/C97H128N6O26S2.C45H64N6O10S2/c1-13-40-122-76-54-64(92(108)109)55-77(123-41-14-2)68(76)28-22-34-98-88(104)62-50-72(90(106)100-36-24-30-70-80(126-44-17-5)58-66(94(112)113)59-81(70)127-45-18-6)86-74(52-62)102(38-26-48-130(116,117)118)84(96(86,9)10)32-21-33-85-97(11,12)87-73(91(107)101-37-25-31-71-82(128-46-19-7)60-67(95(114)115)61-83(71)129-47-20-8)51-63(53-75(87)103(85)39-27-49-131(119,120)121)89(105)99-35-23-29-69-78(124-42-15-3)56-65(93(110)111)57-79(69)125-43-16-4;1-9-18-46-40(52)30-26-32(42(54)48-20-11-3)38-34(28-30)50(22-14-24-62(56,57)58)36(44(38,5)6)16-13-17-37-45(7,8)39-33(43(55)49-21-12-4)27-31(41(53)47-19-10-2)29-35(39)51(37)23-15-25-63(59,60)61/h21,32-33,50-61H,13-20,22-31,34-49H2,1-12H3,(H9-,98,99,100,101,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121);13,16-17,26-29H,9-12,14-15,18-25H2,1-8H3,(H5-,46,47,48,49,52,53,54,55,56,57,58,59,60,61)
• InChIKey: SVEFSRDXWJTXJZ-UHFFFAOYSA-N
• XLogP: 20.14
• TPSA: 691.48 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 32
• Rotatable Bonds: 80
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2771.41
LogP ≤ 5	20.14
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	32

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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E,3E)-3-[4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(E,3E)-3-[4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-ium-1-yl]propane-1-sulfonate (CID 159565910) is 3-[2-[(E,3E)-3-[4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[(E,3E)-3-[4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(E,3E)-3-[4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-ium-1-yl]propane-1-sulfonate is CCCNC(=O)c1cc(C(=O)NCCC)c2c(c1)N(CCCS(=O)(=O)O)/C(=C/C=C/C1=[N+](CCCS(=O)(=O)[O-])c3cc(C(=O)NCCC)cc(C(=O)NCCC)c3C1(C)C)C2(C)C.CCCOc1cc(C(=O)O)cc(OCCC)c1CCCNC(=O)c1cc(C(=O)NCCCc2c(OCCC)cc(C(=O)O)cc2OCCC)c2c(c1)N(CCCS(=O)(=O)O)/C(=C/C=C/C1=[N+](CCCS(=O)(=O)[O-])c3cc(C(=O)NCCCc4c(OCCC)cc(C(=O)O)cc4OCCC)cc(C(=O)NCCCc4c(OCCC)cc(C(=O)O)cc4OCCC)c3C1(C)C)C2(C)C.

What is the InChIKey of 3-[2-[(E,3E)-3-[4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is SVEFSRDXWJTXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H128N6O26S2.C45H64N6O10S2/c1-13-40-122-76-54-64(92(108)109)55-77(123-41-14-2)68(76)28-22-34-98-88(104)62-50-72(90(106)100-36-24-30-70-80(126-44-17-5)58-66(94(112)113)59-81(70)127-45-18-6)86-74(52-62)102(38-26-48-130(116,117)118)84(96(86,9)10)32-21-33-85-97(11,12)87-73(91(107)101-37-25-31-71-82(128-46-19-7)60-67(95(114)115)61-83(71)129-47-20-8)51-63(53-75(87)103(85)39-27-49-131(119,120)121)89(105)99-35-23-29-69-78(124-42-15-3)56-65(93(110)111)57-79(69)125-43-16-4;1-9-18-46-40(52)30-26-32(42(54)48-20-11-3)38-34(28-30)50(22-14-24-62(56,57)58)36(44(38,5)6)16-13-17-37-45(7,8)39-33(43(55)49-21-12-4)27-31(41(53)47-19-10-2)29-35(39)51(37)23-15-25-63(59,60)61/h21,32-33,50-61H,13-20,22-31,34-49H2,1-12H3,(H9-,98,99,100,101,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121);13,16-17,26-29H,9-12,14-15,18-25H2,1-8H3,(H5-,46,47,48,49,52,53,54,55,56,57,58,59,60,61).

What are the key properties of 3-[2-[(E,3E)-3-[4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-ium-1-yl]propane-1-sulfonate?

3-[2-[(E,3E)-3-[4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 2771.41 g/mol, XLogP of 20.14, 80 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E,3E)-3-[4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 159565910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).