About N-(3-methylbutyl)-1-[(E)-2-methyl-7-methylidene-1-(5-methylthiophen-2-yl)-6-prop-2-enylundec-4-en-2-yl]naphthalen-2-amine
N-(3-methylbutyl)-1-[(E)-2-methyl-7-methylidene-1-(5-methylthiophen-2-yl)-6-prop-2-enylundec-4-en-2-yl]naphthalen-2-amine (PubChem CID 143655807) has the molecular formula C36H49NS
and a molecular weight of 527.86 g/mol. Its IUPAC name is N-(3-methylbutyl)-1-[(E)-2-methyl-7-methylidene-1-(5-methylthiophen-2-yl)-6-prop-2-enylundec-4-en-2-yl]naphthalen-2-amine.
Molecular Properties
| Compound Name | N-(3-methylbutyl)-1-[(E)-2-methyl-7-methylidene-1-(5-methylthiophen-2-yl)-6-prop-2-enylundec-4-en-2-yl]naphthalen-2-amine |
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| PubChem CID | 143655807 |
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| Molecular Formula | C36H49NS |
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| Molecular Weight | 527.86 g/mol |
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| Exact Mass | 527.36 |
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| IUPAC Name | N-(3-methylbutyl)-1-[(E)-2-methyl-7-methylidene-1-(5-methylthiophen-2-yl)-6-prop-2-enylundec-4-en-2-yl]naphthalen-2-amine |
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| SMILES | C=CCC(/C=C/CC(C)(Cc1ccc(C)s1)c1c(NCCC(C)C)ccc2ccccc12)C(=C)CCCC |
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| InChI | InChI=1S/C36H49NS/c1-8-10-15-28(5)30(14-9-2)17-13-24-36(7,26-32-21-19-29(6)38-32)35-33-18-12-11-16-31(33)20-22-34(35)37-25-23-27(3)4/h9,11-13,16-22,27,30,37H,2,5,8,10,14-15,23-26H2,1,3-4,6-7H3/b17-13+ |
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| InChIKey | IBPOXSPCWMCNPU-GHRIWEEISA-N |
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| XLogP | 11.05 |
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| TPSA | 12.03 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.86 |
| LogP ≤ 5 | 11.05 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(3-methylbutyl)-1-[(E)-2-methyl-7-methylidene-1-(5-methylthiophen-2-yl)-6-prop-2-enylundec-4-en-2-yl]naphthalen-2-amine?
The IUPAC name of N-(3-methylbutyl)-1-[(E)-2-methyl-7-methylidene-1-(5-methylthiophen-2-yl)-6-prop-2-enylundec-4-en-2-yl]naphthalen-2-amine (CID 143655807) is N-(3-methylbutyl)-1-[(E)-2-methyl-7-methylidene-1-(5-methylthiophen-2-yl)-6-prop-2-enylundec-4-en-2-yl]naphthalen-2-amine.
What is the SMILES notation for N-(3-methylbutyl)-1-[(E)-2-methyl-7-methylidene-1-(5-methylthiophen-2-yl)-6-prop-2-enylundec-4-en-2-yl]naphthalen-2-amine?
The canonical SMILES for N-(3-methylbutyl)-1-[(E)-2-methyl-7-methylidene-1-(5-methylthiophen-2-yl)-6-prop-2-enylundec-4-en-2-yl]naphthalen-2-amine is C=CCC(/C=C/CC(C)(Cc1ccc(C)s1)c1c(NCCC(C)C)ccc2ccccc12)C(=C)CCCC.
What is the InChIKey of N-(3-methylbutyl)-1-[(E)-2-methyl-7-methylidene-1-(5-methylthiophen-2-yl)-6-prop-2-enylundec-4-en-2-yl]naphthalen-2-amine?
The InChIKey is IBPOXSPCWMCNPU-GHRIWEEISA-N. The full InChI is InChI=1S/C36H49NS/c1-8-10-15-28(5)30(14-9-2)17-13-24-36(7,26-32-21-19-29(6)38-32)35-33-18-12-11-16-31(33)20-22-34(35)37-25-23-27(3)4/h9,11-13,16-22,27,30,37H,2,5,8,10,14-15,23-26H2,1,3-4,6-7H3/b17-13+.
What are the key properties of N-(3-methylbutyl)-1-[(E)-2-methyl-7-methylidene-1-(5-methylthiophen-2-yl)-6-prop-2-enylundec-4-en-2-yl]naphthalen-2-amine?
N-(3-methylbutyl)-1-[(E)-2-methyl-7-methylidene-1-(5-methylthiophen-2-yl)-6-prop-2-enylundec-4-en-2-yl]naphthalen-2-amine has a molecular weight of 527.86 g/mol, XLogP of 11.05, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-1-[(E)-2-methyl-7-methylidene-1-(5-methylthiophen-2-yl)-6-prop-2-enylundec-4-en-2-yl]naphthalen-2-amine is sourced from PubChem (CID 143655807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).