2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(methylamino)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate

C37H45ClN3O2+ — CID 162424186

About 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(methylamino)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate

2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(methylamino)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate (PubChem CID 162424186) has the molecular formula C37H45ClN3O2+ and a molecular weight of 599.24 g/mol. Its IUPAC name is 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(methylamino)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate.

Molecular Properties

• Compound Name: 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(methylamino)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate
• PubChem CID: 162424186
• Molecular Formula: C37H45ClN3O2+
• Molecular Weight: 599.24 g/mol
• Exact Mass: 598.32
• IUPAC Name: 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(methylamino)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate
• SMILES: CNCCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCOC=O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C37H45ClN3O2/c1-36(2)29-14-6-8-16-31(29)40(23-11-22-39-5)33(36)20-18-27-12-10-13-28(35(27)38)19-21-34-37(3,4)30-15-7-9-17-32(30)41(34)24-25-43-26-42/h6-9,14-21,26,39H,10-13,22-25H2,1-5H3/q+1
• InChIKey: XEEHGAYLITVDKK-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 44.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.24
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(methylamino)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate?

The IUPAC name of 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(methylamino)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate (CID 162424186) is 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(methylamino)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate.

What is the SMILES notation for 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(methylamino)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate?

The canonical SMILES for 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(methylamino)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate is CNCCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCOC=O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(methylamino)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate?

The InChIKey is XEEHGAYLITVDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45ClN3O2/c1-36(2)29-14-6-8-16-31(29)40(23-11-22-39-5)33(36)20-18-27-12-10-13-28(35(27)38)19-21-34-37(3,4)30-15-7-9-17-32(30)41(34)24-25-43-26-42/h6-9,14-21,26,39H,10-13,22-25H2,1-5H3/q+1.

What are the key properties of 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(methylamino)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate?

2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(methylamino)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate has a molecular weight of 599.24 g/mol, XLogP of 7.69, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(methylamino)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate is sourced from PubChem (CID 162424186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).