[(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate

C45H63N4O5+ — CID 169450127

About [(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate

[(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 169450127) has the molecular formula C45H63N4O5+ and a molecular weight of 740.02 g/mol. Its IUPAC name is [(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 169450127
• Molecular Formula: C45H63N4O5+
• Molecular Weight: 740.02 g/mol
• Exact Mass: 739.48
• IUPAC Name: [(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate
• SMILES: C[N+]1=C(/C=C/C=C2\N(CCCCCC(=O)NCCOCCOCCNC(=O)OC3/C=C\CCCCC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C45H62N4O5/c1-44(2)36-21-13-15-23-38(36)48(5)40(44)25-18-26-41-45(3,4)37-22-14-16-24-39(37)49(41)30-17-9-12-27-42(50)46-28-31-52-33-34-53-32-29-47-43(51)54-35-19-10-7-6-8-11-20-35/h10,13-16,18-19,21-26,35H,6-9,11-12,17,20,27-34H2,1-5H3,(H-,46,47,50,51)/p+1/b19-10-
• InChIKey: RBAFFECFZLIZHX-GRSHGNNSSA-O
• XLogP: 8.26
• TPSA: 92.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.02
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate (CID 169450127) is [(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate is C[N+]1=C(/C=C/C=C2\N(CCCCCC(=O)NCCOCCOCCNC(=O)OC3/C=C\CCCCC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of [(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is RBAFFECFZLIZHX-GRSHGNNSSA-O. The full InChI is InChI=1S/C45H62N4O5/c1-44(2)36-21-13-15-23-38(36)48(5)40(44)25-18-26-41-45(3,4)37-22-14-16-24-39(37)49(41)30-17-9-12-27-42(50)46-28-31-52-33-34-53-32-29-47-43(51)54-35-19-10-7-6-8-11-20-35/h10,13-16,18-19,21-26,35H,6-9,11-12,17,20,27-34H2,1-5H3,(H-,46,47,50,51)/p+1/b19-10-.

What are the key properties of [(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate?

[(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 740.02 g/mol, XLogP of 8.26, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 169450127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).