About 2,2-dimethylpropane;2-methylnonane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylpropane
2,2-dimethylpropane;2-methylnonane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylpropane (PubChem CID 91038519) has the molecular formula C34H80N2S
and a molecular weight of 549.10 g/mol. Its IUPAC name is 2,2-dimethylpropane;2-methylnonane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylpropane.
Molecular Properties
| Compound Name | 2,2-dimethylpropane;2-methylnonane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylpropane |
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| PubChem CID | 91038519 |
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| Molecular Formula | C34H80N2S |
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| Molecular Weight | 549.10 g/mol |
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| Exact Mass | 548.60 |
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| IUPAC Name | 2,2-dimethylpropane;2-methylnonane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylpropane |
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| SMILES | CC(C)(C)C.CCCCCCCC(C)C.CCCN(C)CCC.CCCNCCC.CCCSCCC |
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| InChI | InChI=1S/C10H22.C7H17N.C6H15N.C6H14S.C5H12/c1-4-5-6-7-8-9-10(2)3;1-4-6-8(3)7-5-2;2*1-3-5-7-6-4-2;1-5(2,3)4/h10H,4-9H2,1-3H3;4-7H2,1-3H3;7H,3-6H2,1-2H3;3-6H2,1-2H3;1-4H3 |
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| InChIKey | YJUAKODFBWCRGG-UHFFFAOYSA-N |
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| XLogP | 11.73 |
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| TPSA | 15.27 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.10 |
| LogP ≤ 5 | 11.73 |
| H-Bond Donors ≤ 5 | 1 |
| 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 2,2-dimethylpropane;2-methylnonane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylpropane?
The IUPAC name of 2,2-dimethylpropane;2-methylnonane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylpropane (CID 91038519) is 2,2-dimethylpropane;2-methylnonane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylpropane.
What is the SMILES notation for 2,2-dimethylpropane;2-methylnonane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylpropane?
The canonical SMILES for 2,2-dimethylpropane;2-methylnonane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylpropane is CC(C)(C)C.CCCCCCCC(C)C.CCCN(C)CCC.CCCNCCC.CCCSCCC.
What is the InChIKey of 2,2-dimethylpropane;2-methylnonane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylpropane?
The InChIKey is YJUAKODFBWCRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22.C7H17N.C6H15N.C6H14S.C5H12/c1-4-5-6-7-8-9-10(2)3;1-4-6-8(3)7-5-2;2*1-3-5-7-6-4-2;1-5(2,3)4/h10H,4-9H2,1-3H3;4-7H2,1-3H3;7H,3-6H2,1-2H3;3-6H2,1-2H3;1-4H3.
What are the key properties of 2,2-dimethylpropane;2-methylnonane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylpropane?
2,2-dimethylpropane;2-methylnonane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylpropane has a molecular weight of 549.10 g/mol, XLogP of 11.73, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;2-methylnonane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylpropane is sourced from PubChem (CID 91038519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).