3-[2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
C43H44ClN2O2+ — CID 173488105
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
SMILESCCN1C(=CC=C2CCCC(C=CC3=[N+](CCC(=O)O)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C43H43ClN2O2/c1-6-45-34-22-18-28-12-7-9-16-32(28)39(34)42(2,3)36(45)24-20-30-14-11-15-31(41(30)44)21-25-37-43(4,5)40-33-17-10-8-13-29(33)19-23-35(40)46(37)27-26-38(47)48/h7-10,12-13,16-25H,6,11,14-15,26-27H2,1-5H3/p+1
InChIKeyZZKORGAXWIKOIX-UHFFFAOYSA-O
MW656.29 g/mol
LogP10.70
Rot. Bonds7
About 3-[2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
3-[2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid (PubChem CID 173488105) has the molecular formula C43H44ClN2O2+ and a molecular weight of 656.29 g/mol. Its IUPAC name is 3-[2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid.
Molecular Properties
| Compound Name | 3-[2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid |
|---|---|
| PubChem CID | 173488105 |
| Molecular Formula | C43H44ClN2O2+ |
| Molecular Weight | 656.29 g/mol |
| Exact Mass | 655.31 |
| IUPAC Name | 3-[2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid |
| SMILES | CCN1C(=CC=C2CCCC(C=CC3=[N+](CCC(=O)O)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21 |
| InChI | InChI=1S/C43H43ClN2O2/c1-6-45-34-22-18-28-12-7-9-16-32(28)39(34)42(2,3)36(45)24-20-30-14-11-15-31(41(30)44)21-25-37-43(4,5)40-33-17-10-8-13-29(33)19-23-35(40)46(37)27-26-38(47)48/h7-10,12-13,16-25H,6,11,14-15,26-27H2,1-5H3/p+1 |
| InChIKey | ZZKORGAXWIKOIX-UHFFFAOYSA-O |
| XLogP | 10.70 |
| TPSA | 43.55 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 48 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 656.29 |
| LogP ≤ 5 | 10.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-[2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid?
The IUPAC name of 3-[2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid (CID 173488105) is 3-[2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid is CCN1C(=CC=C2CCCC(C=CC3=[N+](CCC(=O)O)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 3-[2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid?
The InChIKey is ZZKORGAXWIKOIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H43ClN2O2/c1-6-45-34-22-18-28-12-7-9-16-32(28)39(34)42(2,3)36(45)24-20-30-14-11-15-31(41(30)44)21-25-37-43(4,5)40-33-17-10-8-13-29(33)19-23-35(40)46(37)27-26-38(47)48/h7-10,12-13,16-25H,6,11,14-15,26-27H2,1-5H3/p+1.
What are the key properties of 3-[2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid?
3-[2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid has a molecular weight of 656.29 g/mol, XLogP of 10.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid is sourced from PubChem (CID 173488105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 173488105 — identifiers, structure, computed properties (public domain)
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