2-[2-[2-[2-chloro-3-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol

C34H40ClN2O2+ — CID 54480213

About 2-[2-[2-[2-chloro-3-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol

2-[2-[2-[2-chloro-3-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol (PubChem CID 54480213) has the molecular formula C34H40ClN2O2+ and a molecular weight of 544.16 g/mol. Its IUPAC name is 2-[2-[2-[2-chloro-3-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[2-[2-[2-chloro-3-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol
• PubChem CID: 54480213
• Molecular Formula: C34H40ClN2O2+
• Molecular Weight: 544.16 g/mol
• Exact Mass: 543.28
• IUPAC Name: 2-[2-[2-[2-chloro-3-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCO)c4ccccc4C3(C)C)=C2Cl)N(CCO)c2ccccc21
• InChI: InChI=1S/C34H40ClN2O2/c1-33(2)26-12-5-7-14-28(26)36(20-22-38)30(33)18-16-24-10-9-11-25(32(24)35)17-19-31-34(3,4)27-13-6-8-15-29(27)37(31)21-23-39/h5-8,12-19,38-39H,9-11,20-23H2,1-4H3/q+1
• InChIKey: XNSAVBHIJFHKHE-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 46.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.16
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-chloro-3-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol?

The IUPAC name of 2-[2-[2-[2-chloro-3-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol (CID 54480213) is 2-[2-[2-[2-chloro-3-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol.

What is the SMILES notation for 2-[2-[2-[2-chloro-3-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol?

The canonical SMILES for 2-[2-[2-[2-chloro-3-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCO)c4ccccc4C3(C)C)=C2Cl)N(CCO)c2ccccc21.

What is the InChIKey of 2-[2-[2-[2-chloro-3-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol?

The InChIKey is XNSAVBHIJFHKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN2O2/c1-33(2)26-12-5-7-14-28(26)36(20-22-38)30(33)18-16-24-10-9-11-25(32(24)35)17-19-31-34(3,4)27-13-6-8-15-29(27)37(31)21-23-39/h5-8,12-19,38-39H,9-11,20-23H2,1-4H3/q+1.

What are the key properties of 2-[2-[2-[2-chloro-3-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol?

2-[2-[2-[2-chloro-3-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol has a molecular weight of 544.16 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-chloro-3-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol is sourced from PubChem (CID 54480213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).