About 2,4-dimethylhexane;N-ethyl-N-methylpropan-1-amine;methane;2-methylbutane;N-methyl-N-propylpropan-1-amine;propane;1-propylsulfanylpropane
2,4-dimethylhexane;N-ethyl-N-methylpropan-1-amine;methane;2-methylbutane;N-methyl-N-propylpropan-1-amine;propane;1-propylsulfanylpropane (PubChem CID 158099101) has the molecular formula C45H120N2S
and a molecular weight of 721.54 g/mol. Its IUPAC name is 2,4-dimethylhexane;N-ethyl-N-methylpropan-1-amine;methane;2-methylbutane;N-methyl-N-propylpropan-1-amine;propane;1-propylsulfanylpropane.
Molecular Properties
| Compound Name | 2,4-dimethylhexane;N-ethyl-N-methylpropan-1-amine;methane;2-methylbutane;N-methyl-N-propylpropan-1-amine;propane;1-propylsulfanylpropane |
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| PubChem CID | 158099101 |
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| Molecular Formula | C45H120N2S |
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| Molecular Weight | 721.54 g/mol |
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| Exact Mass | 720.92 |
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| IUPAC Name | 2,4-dimethylhexane;N-ethyl-N-methylpropan-1-amine;methane;2-methylbutane;N-methyl-N-propylpropan-1-amine;propane;1-propylsulfanylpropane |
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| SMILES | C.C.C.C.C.C.C.CCC.CCC.CCC(C)C.CCC(C)CC(C)C.CCCN(C)CC.CCCN(C)CCC.CCCSCCC |
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| InChI | InChI=1S/C8H18.C7H17N.C6H15N.C6H14S.C5H12.2C3H8.7CH4/c1-5-8(4)6-7(2)3;1-4-6-8(3)7-5-2;1-4-6-7(3)5-2;1-3-5-7-6-4-2;1-4-5(2)3;2*1-3-2;;;;;;;/h7-8H,5-6H2,1-4H3;4-7H2,1-3H3;4-6H2,1-3H3;3-6H2,1-2H3;5H,4H2,1-3H3;2*3H2,1-2H3;7*1H4 |
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| InChIKey | FPAQISWEYMCMMP-UHFFFAOYSA-N |
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| XLogP | 18.04 |
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| TPSA | 6.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 721.54 |
| LogP ≤ 5 | 18.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2,4-dimethylhexane;N-ethyl-N-methylpropan-1-amine;methane;2-methylbutane;N-methyl-N-propylpropan-1-amine;propane;1-propylsulfanylpropane?
The IUPAC name of 2,4-dimethylhexane;N-ethyl-N-methylpropan-1-amine;methane;2-methylbutane;N-methyl-N-propylpropan-1-amine;propane;1-propylsulfanylpropane (CID 158099101) is 2,4-dimethylhexane;N-ethyl-N-methylpropan-1-amine;methane;2-methylbutane;N-methyl-N-propylpropan-1-amine;propane;1-propylsulfanylpropane.
What is the SMILES notation for 2,4-dimethylhexane;N-ethyl-N-methylpropan-1-amine;methane;2-methylbutane;N-methyl-N-propylpropan-1-amine;propane;1-propylsulfanylpropane?
The canonical SMILES for 2,4-dimethylhexane;N-ethyl-N-methylpropan-1-amine;methane;2-methylbutane;N-methyl-N-propylpropan-1-amine;propane;1-propylsulfanylpropane is C.C.C.C.C.C.C.CCC.CCC.CCC(C)C.CCC(C)CC(C)C.CCCN(C)CC.CCCN(C)CCC.CCCSCCC.
What is the InChIKey of 2,4-dimethylhexane;N-ethyl-N-methylpropan-1-amine;methane;2-methylbutane;N-methyl-N-propylpropan-1-amine;propane;1-propylsulfanylpropane?
The InChIKey is FPAQISWEYMCMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.C7H17N.C6H15N.C6H14S.C5H12.2C3H8.7CH4/c1-5-8(4)6-7(2)3;1-4-6-8(3)7-5-2;1-4-6-7(3)5-2;1-3-5-7-6-4-2;1-4-5(2)3;2*1-3-2;;;;;;;/h7-8H,5-6H2,1-4H3;4-7H2,1-3H3;4-6H2,1-3H3;3-6H2,1-2H3;5H,4H2,1-3H3;2*3H2,1-2H3;7*1H4.
What are the key properties of 2,4-dimethylhexane;N-ethyl-N-methylpropan-1-amine;methane;2-methylbutane;N-methyl-N-propylpropan-1-amine;propane;1-propylsulfanylpropane?
2,4-dimethylhexane;N-ethyl-N-methylpropan-1-amine;methane;2-methylbutane;N-methyl-N-propylpropan-1-amine;propane;1-propylsulfanylpropane has a molecular weight of 721.54 g/mol, XLogP of 18.04, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylhexane;N-ethyl-N-methylpropan-1-amine;methane;2-methylbutane;N-methyl-N-propylpropan-1-amine;propane;1-propylsulfanylpropane is sourced from PubChem (CID 158099101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).