About [2-[(Z)-2-[3-[4-[2,4-bis(ethenyl)cyclopentyl]butyl]-4-ethenylcyclopentyl]ethenyl]-4-ethenyl-1-(iodomethyl)cyclopentyl]methyl-trimethylazanium
[2-[(Z)-2-[3-[4-[2,4-bis(ethenyl)cyclopentyl]butyl]-4-ethenylcyclopentyl]ethenyl]-4-ethenyl-1-(iodomethyl)cyclopentyl]methyl-trimethylazanium (PubChem CID 58301014) has the molecular formula C34H55IN+
and a molecular weight of 604.73 g/mol. Its IUPAC name is [2-[(Z)-2-[3-[4-[2,4-bis(ethenyl)cyclopentyl]butyl]-4-ethenylcyclopentyl]ethenyl]-4-ethenyl-1-(iodomethyl)cyclopentyl]methyl-trimethylazanium.
Molecular Properties
| Compound Name | [2-[(Z)-2-[3-[4-[2,4-bis(ethenyl)cyclopentyl]butyl]-4-ethenylcyclopentyl]ethenyl]-4-ethenyl-1-(iodomethyl)cyclopentyl]methyl-trimethylazanium |
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| PubChem CID | 58301014 |
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| Molecular Formula | C34H55IN+ |
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| Molecular Weight | 604.73 g/mol |
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| Exact Mass | 604.34 |
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| IUPAC Name | [2-[(Z)-2-[3-[4-[2,4-bis(ethenyl)cyclopentyl]butyl]-4-ethenylcyclopentyl]ethenyl]-4-ethenyl-1-(iodomethyl)cyclopentyl]methyl-trimethylazanium |
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| SMILES | C=CC1CC(C=C)C(CCCCC2CC(/C=C\C3CC(C=C)CC3(CI)C[N+](C)(C)C)CC2C=C)C1 |
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| InChI | InChI=1S/C34H55IN/c1-8-26-18-29(10-3)31(19-26)14-12-13-15-32-21-28(20-30(32)11-4)16-17-33-22-27(9-2)23-34(33,24-35)25-36(5,6)7/h8-11,16-17,26-33H,1-4,12-15,18-25H2,5-7H3/q+1/b17-16- |
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| InChIKey | HZESNFZIJWXPDW-MSUUIHNZSA-N |
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| XLogP | 9.29 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 604.73 |
| LogP ≤ 5 | 9.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[(Z)-2-[3-[4-[2,4-bis(ethenyl)cyclopentyl]butyl]-4-ethenylcyclopentyl]ethenyl]-4-ethenyl-1-(iodomethyl)cyclopentyl]methyl-trimethylazanium?
The IUPAC name of [2-[(Z)-2-[3-[4-[2,4-bis(ethenyl)cyclopentyl]butyl]-4-ethenylcyclopentyl]ethenyl]-4-ethenyl-1-(iodomethyl)cyclopentyl]methyl-trimethylazanium (CID 58301014) is [2-[(Z)-2-[3-[4-[2,4-bis(ethenyl)cyclopentyl]butyl]-4-ethenylcyclopentyl]ethenyl]-4-ethenyl-1-(iodomethyl)cyclopentyl]methyl-trimethylazanium.
What is the SMILES notation for [2-[(Z)-2-[3-[4-[2,4-bis(ethenyl)cyclopentyl]butyl]-4-ethenylcyclopentyl]ethenyl]-4-ethenyl-1-(iodomethyl)cyclopentyl]methyl-trimethylazanium?
The canonical SMILES for [2-[(Z)-2-[3-[4-[2,4-bis(ethenyl)cyclopentyl]butyl]-4-ethenylcyclopentyl]ethenyl]-4-ethenyl-1-(iodomethyl)cyclopentyl]methyl-trimethylazanium is C=CC1CC(C=C)C(CCCCC2CC(/C=C\C3CC(C=C)CC3(CI)C[N+](C)(C)C)CC2C=C)C1.
What is the InChIKey of [2-[(Z)-2-[3-[4-[2,4-bis(ethenyl)cyclopentyl]butyl]-4-ethenylcyclopentyl]ethenyl]-4-ethenyl-1-(iodomethyl)cyclopentyl]methyl-trimethylazanium?
The InChIKey is HZESNFZIJWXPDW-MSUUIHNZSA-N. The full InChI is InChI=1S/C34H55IN/c1-8-26-18-29(10-3)31(19-26)14-12-13-15-32-21-28(20-30(32)11-4)16-17-33-22-27(9-2)23-34(33,24-35)25-36(5,6)7/h8-11,16-17,26-33H,1-4,12-15,18-25H2,5-7H3/q+1/b17-16-.
What are the key properties of [2-[(Z)-2-[3-[4-[2,4-bis(ethenyl)cyclopentyl]butyl]-4-ethenylcyclopentyl]ethenyl]-4-ethenyl-1-(iodomethyl)cyclopentyl]methyl-trimethylazanium?
[2-[(Z)-2-[3-[4-[2,4-bis(ethenyl)cyclopentyl]butyl]-4-ethenylcyclopentyl]ethenyl]-4-ethenyl-1-(iodomethyl)cyclopentyl]methyl-trimethylazanium has a molecular weight of 604.73 g/mol, XLogP of 9.29, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-2-[3-[4-[2,4-bis(ethenyl)cyclopentyl]butyl]-4-ethenylcyclopentyl]ethenyl]-4-ethenyl-1-(iodomethyl)cyclopentyl]methyl-trimethylazanium is sourced from PubChem (CID 58301014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).