About N-butyl-N-[3-[4-(1,6-dimethyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid
N-butyl-N-[3-[4-(1,6-dimethyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid (PubChem CID 14751770) has the molecular formula C32H46N2O7S
and a molecular weight of 602.79 g/mol. Its IUPAC name is N-butyl-N-[3-[4-(1,6-dimethyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid.
Molecular Properties
| Compound Name | N-butyl-N-[3-[4-(1,6-dimethyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid |
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| PubChem CID | 14751770 |
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| Molecular Formula | C32H46N2O7S |
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| Molecular Weight | 602.79 g/mol |
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| Exact Mass | 602.30 |
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| IUPAC Name | N-butyl-N-[3-[4-(1,6-dimethyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid |
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| SMILES | CCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2c(C(C)C)n(C)c3cc(C)ccc23)cc1.O=C(O)C(=O)O |
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| InChI | InChI=1S/C30H44N2O3S.C2H2O4/c1-7-9-18-32(19-10-8-2)20-11-21-35-25-13-15-26(16-14-25)36(33,34)30-27-17-12-24(5)22-28(27)31(6)29(30)23(3)4;3-1(4)2(5)6/h12-17,22-23H,7-11,18-21H2,1-6H3;(H,3,4)(H,5,6) |
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| InChIKey | TVYPLVPVXBFNIH-UHFFFAOYSA-N |
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| XLogP | 6.27 |
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| TPSA | 126.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 602.79 |
| LogP ≤ 5 | 6.27 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-butyl-N-[3-[4-(1,6-dimethyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid?
The IUPAC name of N-butyl-N-[3-[4-(1,6-dimethyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid (CID 14751770) is N-butyl-N-[3-[4-(1,6-dimethyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid.
What is the SMILES notation for N-butyl-N-[3-[4-(1,6-dimethyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid?
The canonical SMILES for N-butyl-N-[3-[4-(1,6-dimethyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid is CCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2c(C(C)C)n(C)c3cc(C)ccc23)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-butyl-N-[3-[4-(1,6-dimethyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid?
The InChIKey is TVYPLVPVXBFNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O3S.C2H2O4/c1-7-9-18-32(19-10-8-2)20-11-21-35-25-13-15-26(16-14-25)36(33,34)30-27-17-12-24(5)22-28(27)31(6)29(30)23(3)4;3-1(4)2(5)6/h12-17,22-23H,7-11,18-21H2,1-6H3;(H,3,4)(H,5,6).
What are the key properties of N-butyl-N-[3-[4-(1,6-dimethyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid?
N-butyl-N-[3-[4-(1,6-dimethyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid has a molecular weight of 602.79 g/mol, XLogP of 6.27, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[3-[4-(1,6-dimethyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid is sourced from PubChem (CID 14751770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).