3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-7-methoxy-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3,7-trimethylindol-1-ium-1-yl]propane-1-sulfonic acid

C55H71N8O14S3+ — CID 87066368

About 3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-7-methoxy-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3,7-trimethylindol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-7-methoxy-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3,7-trimethylindol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 87066368) has the molecular formula C55H71N8O14S3+ and a molecular weight of 1164.42 g/mol. Its IUPAC name is 3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-7-methoxy-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3,7-trimethylindol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-7-methoxy-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3,7-trimethylindol-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 87066368
• Molecular Formula: C55H71N8O14S3+
• Molecular Weight: 1164.42 g/mol
• Exact Mass: 1163.42
• IUPAC Name: 3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-7-methoxy-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3,7-trimethylindol-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: CCCCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3c(C)cc(-c4cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c4)cc3C2(C)C)C(C)(C)c2cc(-c3cc(C(=O)NCC)nc(C(=O)NCC)c3)cc(OC)c21
• InChI: InChI=1S/C55H70N8O14S3/c1-10-13-14-21-63-47(55(7,8)40-28-36(33-45(77-9)49(40)63)38-31-41(50(64)56-11-2)60-42(32-38)51(65)57-12-3)18-15-17-46-54(5,6)39-27-35(26-34(4)48(39)62(46)22-16-23-78(68,69)70)37-29-43(52(66)58-19-24-79(71,72)73)61-44(30-37)53(67)59-20-25-80(74,75)76/h15,17-18,26-33H,10-14,16,19-25H2,1-9H3,(H6-,56,57,58,59,64,65,66,67,68,69,70,71,72,73,74,75,76)/p+1
• InChIKey: PNNXEUZCSYMFRV-UHFFFAOYSA-O
• XLogP: 5.94
• TPSA: 320.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1164.42
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-7-methoxy-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3,7-trimethylindol-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-7-methoxy-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3,7-trimethylindol-1-ium-1-yl]propane-1-sulfonic acid (CID 87066368) is 3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-7-methoxy-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3,7-trimethylindol-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-7-methoxy-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3,7-trimethylindol-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-7-methoxy-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3,7-trimethylindol-1-ium-1-yl]propane-1-sulfonic acid is CCCCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3c(C)cc(-c4cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c4)cc3C2(C)C)C(C)(C)c2cc(-c3cc(C(=O)NCC)nc(C(=O)NCC)c3)cc(OC)c21.

What is the InChIKey of 3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-7-methoxy-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3,7-trimethylindol-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is PNNXEUZCSYMFRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H70N8O14S3/c1-10-13-14-21-63-47(55(7,8)40-28-36(33-45(77-9)49(40)63)38-31-41(50(64)56-11-2)60-42(32-38)51(65)57-12-3)18-15-17-46-54(5,6)39-27-35(26-34(4)48(39)62(46)22-16-23-78(68,69)70)37-29-43(52(66)58-19-24-79(71,72)73)61-44(30-37)53(67)59-20-25-80(74,75)76/h15,17-18,26-33H,10-14,16,19-25H2,1-9H3,(H6-,56,57,58,59,64,65,66,67,68,69,70,71,72,73,74,75,76)/p+1.

What are the key properties of 3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-7-methoxy-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3,7-trimethylindol-1-ium-1-yl]propane-1-sulfonic acid?

3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-7-methoxy-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3,7-trimethylindol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 1164.42 g/mol, XLogP of 5.94, 25 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E,3E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-7-methoxy-3,3-dimethyl-1-pentylindol-2-ylidene]prop-1-enyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3,7-trimethylindol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 87066368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).