azanium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-(1-methoxy-1-oxopropan-2-yl)sulfanylcyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate

C47H56N3O8S3+ — CID 158495617

About azanium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-(1-methoxy-1-oxopropan-2-yl)sulfanylcyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate

azanium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-(1-methoxy-1-oxopropan-2-yl)sulfanylcyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 158495617) has the molecular formula C47H56N3O8S3+ and a molecular weight of 887.18 g/mol. Its IUPAC name is azanium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-(1-methoxy-1-oxopropan-2-yl)sulfanylcyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: azanium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-(1-methoxy-1-oxopropan-2-yl)sulfanylcyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 158495617
• Molecular Formula: C47H56N3O8S3+
• Molecular Weight: 887.18 g/mol
• Exact Mass: 886.32
• IUPAC Name: azanium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-(1-methoxy-1-oxopropan-2-yl)sulfanylcyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
• SMILES: COC(=O)C(C)SC1=C(/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)CC/C1=C\C=C1\N(CCCS(=O)(=O)O)c2ccc3ccccc3c2C1(C)C.[NH4+]
• InChI: InChI=1S/C47H52N2O8S3.H3N/c1-31(45(50)57-6)58-44-34(21-25-40-46(2,3)42-36-15-9-7-13-32(36)19-23-38(42)48(40)27-11-29-59(51,52)53)17-18-35(44)22-26-41-47(4,5)43-37-16-10-8-14-33(37)20-24-39(43)49(41)28-12-30-60(54,55)56;/h7-10,13-16,19-26,31H,11-12,17-18,27-30H2,1-6H3,(H-,51,52,53,54,55,56);1H3/p+1
• InChIKey: WKNAOADKMDVMHV-UHFFFAOYSA-O
• XLogP: 9.47
• TPSA: 180.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.18
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 azanium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-(1-methoxy-1-oxopropan-2-yl)sulfanylcyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of azanium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-(1-methoxy-1-oxopropan-2-yl)sulfanylcyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate (CID 158495617) is azanium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-(1-methoxy-1-oxopropan-2-yl)sulfanylcyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for azanium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-(1-methoxy-1-oxopropan-2-yl)sulfanylcyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for azanium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-(1-methoxy-1-oxopropan-2-yl)sulfanylcyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate is COC(=O)C(C)SC1=C(/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)CC/C1=C\C=C1\N(CCCS(=O)(=O)O)c2ccc3ccccc3c2C1(C)C.[NH4+].

What is the InChIKey of azanium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-(1-methoxy-1-oxopropan-2-yl)sulfanylcyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is WKNAOADKMDVMHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H52N2O8S3.H3N/c1-31(45(50)57-6)58-44-34(21-25-40-46(2,3)42-36-15-9-7-13-32(36)19-23-38(42)48(40)27-11-29-59(51,52)53)17-18-35(44)22-26-41-47(4,5)43-37-16-10-8-14-33(37)20-24-39(43)49(41)28-12-30-60(54,55)56;/h7-10,13-16,19-26,31H,11-12,17-18,27-30H2,1-6H3,(H-,51,52,53,54,55,56);1H3/p+1.

What are the key properties of azanium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-(1-methoxy-1-oxopropan-2-yl)sulfanylcyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

azanium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-(1-methoxy-1-oxopropan-2-yl)sulfanylcyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 887.18 g/mol, XLogP of 9.47, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for azanium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-(1-methoxy-1-oxopropan-2-yl)sulfanylcyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 158495617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).