(2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-[6-oxo-6-(propan-2-ylamino)hexyl]-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide

C45H54N3O10S3+ — CID 157113694

About (2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-[6-oxo-6-(propan-2-ylamino)hexyl]-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide

(2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-[6-oxo-6-(propan-2-ylamino)hexyl]-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide (PubChem CID 157113694) has the molecular formula C45H54N3O10S3+ and a molecular weight of 893.14 g/mol. Its IUPAC name is (2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-[6-oxo-6-(propan-2-ylamino)hexyl]-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide.

Molecular Properties

• Compound Name: (2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-[6-oxo-6-(propan-2-ylamino)hexyl]-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide
• PubChem CID: 157113694
• Molecular Formula: C45H54N3O10S3+
• Molecular Weight: 893.14 g/mol
• Exact Mass: 892.30
• IUPAC Name: (2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-[6-oxo-6-(propan-2-ylamino)hexyl]-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide
• SMILES: CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NC(C)C)c3ccc4ccc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(C)cc21.O=S(=O)=O
• InChI: InChI=1S/C45H53N3O7S2.O3S/c1-9-47-36-24-22-33-35(26-30(4)27-38(33)57(53,54)55)43(36)44(5,6)39(47)16-12-10-13-17-40-45(7,8)42-34-28-32(56(50,51)52)21-19-31(34)20-23-37(42)48(40)25-15-11-14-18-41(49)46-29(2)3;1-4(2)3/h10,12-13,16-17,19-24,26-29H,9,11,14-15,18,25H2,1-8H3,(H2-,46,49,50,51,52,53,54,55);/p+1
• InChIKey: AHDKAHQFYPCJMC-UHFFFAOYSA-O
• XLogP: 8.07
• TPSA: 195.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.14
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 (2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-[6-oxo-6-(propan-2-ylamino)hexyl]-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide?

The IUPAC name of (2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-[6-oxo-6-(propan-2-ylamino)hexyl]-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide (CID 157113694) is (2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-[6-oxo-6-(propan-2-ylamino)hexyl]-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide.

What is the SMILES notation for (2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-[6-oxo-6-(propan-2-ylamino)hexyl]-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide?

The canonical SMILES for (2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-[6-oxo-6-(propan-2-ylamino)hexyl]-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide is CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NC(C)C)c3ccc4ccc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(C)cc21.O=S(=O)=O.

What is the InChIKey of (2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-[6-oxo-6-(propan-2-ylamino)hexyl]-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide?

The InChIKey is AHDKAHQFYPCJMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H53N3O7S2.O3S/c1-9-47-36-24-22-33-35(26-30(4)27-38(33)57(53,54)55)43(36)44(5,6)39(47)16-12-10-13-17-40-45(7,8)42-34-28-32(56(50,51)52)21-19-31(34)20-23-37(42)48(40)25-15-11-14-18-41(49)46-29(2)3;1-4(2)3/h10,12-13,16-17,19-24,26-29H,9,11,14-15,18,25H2,1-8H3,(H2-,46,49,50,51,52,53,54,55);/p+1.

What are the key properties of (2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-[6-oxo-6-(propan-2-ylamino)hexyl]-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide?

(2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-[6-oxo-6-(propan-2-ylamino)hexyl]-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide has a molecular weight of 893.14 g/mol, XLogP of 8.07, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-[6-oxo-6-(propan-2-ylamino)hexyl]-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide is sourced from PubChem (CID 157113694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).