About 2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine
2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine (PubChem CID 160531319) has the molecular formula C44H68N6O6+2
and a molecular weight of 777.06 g/mol. Its IUPAC name is 2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine.
Molecular Properties
| Compound Name | 2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine |
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| PubChem CID | 160531319 |
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| Molecular Formula | C44H68N6O6+2 |
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| Molecular Weight | 777.06 g/mol |
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| Exact Mass | 776.52 |
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| IUPAC Name | 2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine |
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| SMILES | Cc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1.Cc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1.NCCN.[NH3+]CC[NH3+] |
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| InChI | InChI=1S/2C20H25NO3.2C2H8N2/c2*1-14-6-7-16(12-18(14)24-17-4-2-3-5-17)20(13-21)10-8-15(9-11-20)19(22)23;2*3-1-2-4/h2*6-7,12,15,17H,2-5,8-11H2,1H3,(H,22,23);2*1-4H2/p+2 |
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| InChIKey | QVOQFVSNJWERTD-UHFFFAOYSA-P |
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| XLogP | 5.08 |
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| TPSA | 247.96 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 777.06 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine?
The IUPAC name of 2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine (CID 160531319) is 2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine.
What is the SMILES notation for 2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine?
The canonical SMILES for 2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine is Cc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1.Cc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1.NCCN.[NH3+]CC[NH3+].
What is the InChIKey of 2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine?
The InChIKey is QVOQFVSNJWERTD-UHFFFAOYSA-P. The full InChI is InChI=1S/2C20H25NO3.2C2H8N2/c2*1-14-6-7-16(12-18(14)24-17-4-2-3-5-17)20(13-21)10-8-15(9-11-20)19(22)23;2*3-1-2-4/h2*6-7,12,15,17H,2-5,8-11H2,1H3,(H,22,23);2*1-4H2/p+2.
What are the key properties of 2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine?
2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine has a molecular weight of 777.06 g/mol, XLogP of 5.08, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine is sourced from PubChem (CID 160531319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).