About N,14-dimethyl-4-methylidene-6-[7-[(E)-oct-2-enyl]sulfanylheptyl]pentadec-14-en-1-amine
N,14-dimethyl-4-methylidene-6-[7-[(E)-oct-2-enyl]sulfanylheptyl]pentadec-14-en-1-amine (PubChem CID 167038703) has the molecular formula C33H63NS
and a molecular weight of 505.94 g/mol. Its IUPAC name is N,14-dimethyl-4-methylidene-6-[7-[(E)-oct-2-enyl]sulfanylheptyl]pentadec-14-en-1-amine.
Molecular Properties
| Compound Name | N,14-dimethyl-4-methylidene-6-[7-[(E)-oct-2-enyl]sulfanylheptyl]pentadec-14-en-1-amine |
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| PubChem CID | 167038703 |
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| Molecular Formula | C33H63NS |
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| Molecular Weight | 505.94 g/mol |
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| Exact Mass | 505.47 |
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| IUPAC Name | N,14-dimethyl-4-methylidene-6-[7-[(E)-oct-2-enyl]sulfanylheptyl]pentadec-14-en-1-amine |
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| SMILES | C=C(C)CCCCCCCC(CCCCCCCSC/C=C/CCCCC)CC(=C)CCCNC |
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| InChI | InChI=1S/C33H63NS/c1-6-7-8-9-15-20-28-35-29-21-16-11-14-19-26-33(30-32(4)24-22-27-34-5)25-18-13-10-12-17-23-31(2)3/h15,20,33-34H,2,4,6-14,16-19,21-30H2,1,3,5H3/b20-15+ |
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| InChIKey | VLQSIQIRCFIKKN-HMMYKYKNSA-N |
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| XLogP | 11.07 |
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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 | 28 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.94 |
| LogP ≤ 5 | 11.07 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N,14-dimethyl-4-methylidene-6-[7-[(E)-oct-2-enyl]sulfanylheptyl]pentadec-14-en-1-amine?
The IUPAC name of N,14-dimethyl-4-methylidene-6-[7-[(E)-oct-2-enyl]sulfanylheptyl]pentadec-14-en-1-amine (CID 167038703) is N,14-dimethyl-4-methylidene-6-[7-[(E)-oct-2-enyl]sulfanylheptyl]pentadec-14-en-1-amine.
What is the SMILES notation for N,14-dimethyl-4-methylidene-6-[7-[(E)-oct-2-enyl]sulfanylheptyl]pentadec-14-en-1-amine?
The canonical SMILES for N,14-dimethyl-4-methylidene-6-[7-[(E)-oct-2-enyl]sulfanylheptyl]pentadec-14-en-1-amine is C=C(C)CCCCCCCC(CCCCCCCSC/C=C/CCCCC)CC(=C)CCCNC.
What is the InChIKey of N,14-dimethyl-4-methylidene-6-[7-[(E)-oct-2-enyl]sulfanylheptyl]pentadec-14-en-1-amine?
The InChIKey is VLQSIQIRCFIKKN-HMMYKYKNSA-N. The full InChI is InChI=1S/C33H63NS/c1-6-7-8-9-15-20-28-35-29-21-16-11-14-19-26-33(30-32(4)24-22-27-34-5)25-18-13-10-12-17-23-31(2)3/h15,20,33-34H,2,4,6-14,16-19,21-30H2,1,3,5H3/b20-15+.
What are the key properties of N,14-dimethyl-4-methylidene-6-[7-[(E)-oct-2-enyl]sulfanylheptyl]pentadec-14-en-1-amine?
N,14-dimethyl-4-methylidene-6-[7-[(E)-oct-2-enyl]sulfanylheptyl]pentadec-14-en-1-amine has a molecular weight of 505.94 g/mol, XLogP of 11.07, 28 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,14-dimethyl-4-methylidene-6-[7-[(E)-oct-2-enyl]sulfanylheptyl]pentadec-14-en-1-amine is sourced from PubChem (CID 167038703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).