About 1-methyl-1-[1-[4-methyl-3-[4-[(1-methylcycloprop-2-en-1-yl)methyl]heptyl]cyclopent-2-en-1-yl]ethyl]-3-propylazetidin-1-ium
1-methyl-1-[1-[4-methyl-3-[4-[(1-methylcycloprop-2-en-1-yl)methyl]heptyl]cyclopent-2-en-1-yl]ethyl]-3-propylazetidin-1-ium (PubChem CID 123762752) has the molecular formula C27H48N+
and a molecular weight of 386.69 g/mol. Its IUPAC name is 1-methyl-1-[1-[4-methyl-3-[4-[(1-methylcycloprop-2-en-1-yl)methyl]heptyl]cyclopent-2-en-1-yl]ethyl]-3-propylazetidin-1-ium.
Molecular Properties
| Compound Name | 1-methyl-1-[1-[4-methyl-3-[4-[(1-methylcycloprop-2-en-1-yl)methyl]heptyl]cyclopent-2-en-1-yl]ethyl]-3-propylazetidin-1-ium |
|---|
| PubChem CID | 123762752 |
|---|
| Molecular Formula | C27H48N+ |
|---|
| Molecular Weight | 386.69 g/mol |
|---|
| Exact Mass | 386.38 |
|---|
| IUPAC Name | 1-methyl-1-[1-[4-methyl-3-[4-[(1-methylcycloprop-2-en-1-yl)methyl]heptyl]cyclopent-2-en-1-yl]ethyl]-3-propylazetidin-1-ium |
|---|
| SMILES | CCCC(CCCC1=CC(C(C)[N+]2(C)CC(CCC)C2)CC1C)CC1(C)C=C1 |
|---|
| InChI | InChI=1S/C27H48N/c1-7-10-23(18-27(5)14-15-27)12-9-13-25-17-26(16-21(25)3)22(4)28(6)19-24(20-28)11-8-2/h14-15,17,21-24,26H,7-13,16,18-20H2,1-6H3/q+1 |
|---|
| InChIKey | PXHLZYOGQDCOEB-UHFFFAOYSA-N |
|---|
| XLogP | 7.39 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 28 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 386.69 |
| LogP ≤ 5 | 7.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
|---|
Analyze 1-methyl-1-[1-[4-methyl-3-[4-[(1-methylcycloprop-2-en-1-yl)methyl]heptyl]cyclopent-2-en-1-yl]ethyl]-3-propylazetidin-1-ium with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 1-methyl-1-[1-[4-methyl-3-[4-[(1-methylcycloprop-2-en-1-yl)methyl]heptyl]cyclopent-2-en-1-yl]ethyl]-3-propylazetidin-1-ium?
The IUPAC name of 1-methyl-1-[1-[4-methyl-3-[4-[(1-methylcycloprop-2-en-1-yl)methyl]heptyl]cyclopent-2-en-1-yl]ethyl]-3-propylazetidin-1-ium (CID 123762752) is 1-methyl-1-[1-[4-methyl-3-[4-[(1-methylcycloprop-2-en-1-yl)methyl]heptyl]cyclopent-2-en-1-yl]ethyl]-3-propylazetidin-1-ium.
What is the SMILES notation for 1-methyl-1-[1-[4-methyl-3-[4-[(1-methylcycloprop-2-en-1-yl)methyl]heptyl]cyclopent-2-en-1-yl]ethyl]-3-propylazetidin-1-ium?
The canonical SMILES for 1-methyl-1-[1-[4-methyl-3-[4-[(1-methylcycloprop-2-en-1-yl)methyl]heptyl]cyclopent-2-en-1-yl]ethyl]-3-propylazetidin-1-ium is CCCC(CCCC1=CC(C(C)[N+]2(C)CC(CCC)C2)CC1C)CC1(C)C=C1.
What is the InChIKey of 1-methyl-1-[1-[4-methyl-3-[4-[(1-methylcycloprop-2-en-1-yl)methyl]heptyl]cyclopent-2-en-1-yl]ethyl]-3-propylazetidin-1-ium?
The InChIKey is PXHLZYOGQDCOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N/c1-7-10-23(18-27(5)14-15-27)12-9-13-25-17-26(16-21(25)3)22(4)28(6)19-24(20-28)11-8-2/h14-15,17,21-24,26H,7-13,16,18-20H2,1-6H3/q+1.
What are the key properties of 1-methyl-1-[1-[4-methyl-3-[4-[(1-methylcycloprop-2-en-1-yl)methyl]heptyl]cyclopent-2-en-1-yl]ethyl]-3-propylazetidin-1-ium?
1-methyl-1-[1-[4-methyl-3-[4-[(1-methylcycloprop-2-en-1-yl)methyl]heptyl]cyclopent-2-en-1-yl]ethyl]-3-propylazetidin-1-ium has a molecular weight of 386.69 g/mol, XLogP of 7.39, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[1-[4-methyl-3-[4-[(1-methylcycloprop-2-en-1-yl)methyl]heptyl]cyclopent-2-en-1-yl]ethyl]-3-propylazetidin-1-ium is sourced from PubChem (CID 123762752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).