tert-butyl N-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate chloride

C49H73ClN4O8 — CID 86276379

About tert-butyl N-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate chloride

tert-butyl N-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate chloride (PubChem CID 86276379) has the molecular formula C49H73ClN4O8 and a molecular weight of 881.60 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate chloride.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate chloride
• PubChem CID: 86276379
• Molecular Formula: C49H73ClN4O8
• Molecular Weight: 881.60 g/mol
• Exact Mass: 880.51
• IUPAC Name: tert-butyl N-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate chloride
• SMILES: C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-]
• InChI: InChI=1S/C49H72N4O8.ClH/c1-47(2,3)61-46(55)51-27-30-57-32-34-59-36-38-60-37-35-58-33-31-56-29-26-50-45(54)25-13-10-18-28-53-42-22-17-15-20-40(42)49(6,7)44(53)24-12-9-11-23-43-48(4,5)39-19-14-16-21-41(39)52(43)8;/h9,11-12,14-17,19-24H,10,13,18,25-38H2,1-8H3,(H-,50,51,54,55);1H
• InChIKey: HDMQNZAELJDDAE-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 119.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	881.60
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate chloride?

The IUPAC name of tert-butyl N-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate chloride (CID 86276379) is tert-butyl N-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate chloride.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate chloride?

The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate chloride is C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-].

What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate chloride?

The InChIKey is HDMQNZAELJDDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H72N4O8.ClH/c1-47(2,3)61-46(55)51-27-30-57-32-34-59-36-38-60-37-35-58-33-31-56-29-26-50-45(54)25-13-10-18-28-53-42-22-17-15-20-40(42)49(6,7)44(53)24-12-9-11-23-43-48(4,5)39-19-14-16-21-41(39)52(43)8;/h9,11-12,14-17,19-24H,10,13,18,25-38H2,1-8H3,(H-,50,51,54,55);1H.

What are the key properties of tert-butyl N-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate chloride?

tert-butyl N-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate chloride has a molecular weight of 881.60 g/mol, XLogP of 4.78, 27 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate chloride is sourced from PubChem (CID 86276379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).