2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[6-(propanoylamino)hexyl]carbamate

C58H74ClN4O4+ — CID 54398160

About 2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[6-(propanoylamino)hexyl]carbamate

2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[6-(propanoylamino)hexyl]carbamate (PubChem CID 54398160) has the molecular formula C58H74ClN4O4+ and a molecular weight of 926.71 g/mol. Its IUPAC name is 2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[6-(propanoylamino)hexyl]carbamate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[6-(propanoylamino)hexyl]carbamate
• PubChem CID: 54398160
• Molecular Formula: C58H74ClN4O4+
• Molecular Weight: 926.71 g/mol
• Exact Mass: 925.54
• IUPAC Name: 2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[6-(propanoylamino)hexyl]carbamate
• SMILES: CCCCCCOCC[N+]1=C(C=CC2=C(Cl)C(=CC=C3N(CCOC(=O)NCCCCCCNC(=O)CC)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C58H73ClN4O4/c1-7-9-10-19-39-66-40-37-62-48-31-27-42-21-13-15-25-46(42)53(48)57(3,4)50(62)33-29-44-23-20-24-45(55(44)59)30-34-51-58(5,6)54-47-26-16-14-22-43(47)28-32-49(54)63(51)38-41-67-56(65)61-36-18-12-11-17-35-60-52(64)8-2/h13-16,21-22,25-34H,7-12,17-20,23-24,35-41H2,1-6H3,(H-,60,61,64,65)/p+1
• InChIKey: FQZDYPVZTMUGQM-UHFFFAOYSA-O
• XLogP: 13.62
• TPSA: 82.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.71
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[6-(propanoylamino)hexyl]carbamate?

The IUPAC name of 2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[6-(propanoylamino)hexyl]carbamate (CID 54398160) is 2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[6-(propanoylamino)hexyl]carbamate.

What is the SMILES notation for 2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[6-(propanoylamino)hexyl]carbamate?

The canonical SMILES for 2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[6-(propanoylamino)hexyl]carbamate is CCCCCCOCC[N+]1=C(C=CC2=C(Cl)C(=CC=C3N(CCOC(=O)NCCCCCCNC(=O)CC)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[6-(propanoylamino)hexyl]carbamate?

The InChIKey is FQZDYPVZTMUGQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H73ClN4O4/c1-7-9-10-19-39-66-40-37-62-48-31-27-42-21-13-15-25-46(42)53(48)57(3,4)50(62)33-29-44-23-20-24-45(55(44)59)30-34-51-58(5,6)54-47-26-16-14-22-43(47)28-32-49(54)63(51)38-41-67-56(65)61-36-18-12-11-17-35-60-52(64)8-2/h13-16,21-22,25-34H,7-12,17-20,23-24,35-41H2,1-6H3,(H-,60,61,64,65)/p+1.

What are the key properties of 2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[6-(propanoylamino)hexyl]carbamate?

2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[6-(propanoylamino)hexyl]carbamate has a molecular weight of 926.71 g/mol, XLogP of 13.62, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-[6-(propanoylamino)hexyl]carbamate is sourced from PubChem (CID 54398160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).