N-[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]-4-[methyl-[(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-5-yl]sulfonylamino]butanamide triacetate

C58H78N8O11S — CID 71766988

About N-[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]-4-[methyl-[(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-5-yl]sulfonylamino]butanamide triacetate

N-[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]-4-[methyl-[(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-5-yl]sulfonylamino]butanamide triacetate (PubChem CID 71766988) has the molecular formula C58H78N8O11S and a molecular weight of 1095.37 g/mol. Its IUPAC name is N-[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]-4-[methyl-[(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-5-yl]sulfonylamino]butanamide triacetate.

Molecular Properties

• Compound Name: N-[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]-4-[methyl-[(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-5-yl]sulfonylamino]butanamide triacetate
• PubChem CID: 71766988
• Molecular Formula: C58H78N8O11S
• Molecular Weight: 1095.37 g/mol
• Exact Mass: 1094.55
• IUPAC Name: N-[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]-4-[methyl-[(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-5-yl]sulfonylamino]butanamide triacetate
• SMILES: CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CN1/C(=C/C=C/C=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)N(C)CCCC(=O)NCC(=O)Nc3ccc(CC[N+]45CC[N+](CC(N)=O)(CC4)CC5)cc3)ccc21
• InChI: InChI=1S/C52H66N8O5S.3C2H4O2/c1-51(2)42-16-13-14-17-44(42)57(6)46(51)18-11-9-8-10-12-19-47-52(3,4)43-36-41(25-26-45(43)58(47)7)66(64,65)56(5)28-15-20-49(62)54-37-50(63)55-40-23-21-39(22-24-40)27-29-59-30-33-60(34-31-59,35-32-59)38-48(53)61;3*1-2(3)4/h8-14,16-19,21-26,36H,15,20,27-35,37-38H2,1-7H3,(H-3,53,54,55,61,62,63);3*1H3,(H,3,4)
• InChIKey: LFHFFPDZTCCLTH-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 265.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1095.37
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]-4-[methyl-[(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-5-yl]sulfonylamino]butanamide triacetate?

The IUPAC name of N-[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]-4-[methyl-[(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-5-yl]sulfonylamino]butanamide triacetate (CID 71766988) is N-[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]-4-[methyl-[(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-5-yl]sulfonylamino]butanamide triacetate.

What is the SMILES notation for N-[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]-4-[methyl-[(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-5-yl]sulfonylamino]butanamide triacetate?

The canonical SMILES for N-[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]-4-[methyl-[(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-5-yl]sulfonylamino]butanamide triacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CN1/C(=C/C=C/C=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)N(C)CCCC(=O)NCC(=O)Nc3ccc(CC[N+]45CC[N+](CC(N)=O)(CC4)CC5)cc3)ccc21.

What is the InChIKey of N-[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]-4-[methyl-[(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-5-yl]sulfonylamino]butanamide triacetate?

The InChIKey is LFHFFPDZTCCLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66N8O5S.3C2H4O2/c1-51(2)42-16-13-14-17-44(42)57(6)46(51)18-11-9-8-10-12-19-47-52(3,4)43-36-41(25-26-45(43)58(47)7)66(64,65)56(5)28-15-20-49(62)54-37-50(63)55-40-23-21-39(22-24-40)27-29-59-30-33-60(34-31-59,35-32-59)38-48(53)61;3*1-2(3)4/h8-14,16-19,21-26,36H,15,20,27-35,37-38H2,1-7H3,(H-3,53,54,55,61,62,63);3*1H3,(H,3,4).

What are the key properties of N-[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]-4-[methyl-[(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-5-yl]sulfonylamino]butanamide triacetate?

N-[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]-4-[methyl-[(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-5-yl]sulfonylamino]butanamide triacetate has a molecular weight of 1095.37 g/mol, XLogP of 1.79, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]-4-[methyl-[(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-5-yl]sulfonylamino]butanamide triacetate is sourced from PubChem (CID 71766988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).