3-amino-3-(3,5-dimethyl-1-adamantyl)-2-methylpropane-1-sulfonic acid

C16H29NO3S — CID 155209014

IUPAC3-amino-3-(3,5-dimethyl-1-adamantyl)-2-methylpropane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)C(N)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C16H29NO3S/c1-11(7-21(18,19)20)13(17)16-6-12-4-14(2,9-16)8-15(3,5-12)10-16/h11-13H,4-10,17H2,1-3H3,(H,18,19,20)
InChIKeyRPQSQLHSRNIPHJ-UHFFFAOYSA-N
MW315.48 g/mol
LogP2.83
Rot. Bonds4

About 3-amino-3-(3,5-dimethyl-1-adamantyl)-2-methylpropane-1-sulfonic acid

3-amino-3-(3,5-dimethyl-1-adamantyl)-2-methylpropane-1-sulfonic acid (PubChem CID 155209014) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is 3-amino-3-(3,5-dimethyl-1-adamantyl)-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-3-(3,5-dimethyl-1-adamantyl)-2-methylpropane-1-sulfonic acid
PubChem CID155209014
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC Name3-amino-3-(3,5-dimethyl-1-adamantyl)-2-methylpropane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)C(N)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C16H29NO3S/c1-11(7-21(18,19)20)13(17)16-6-12-4-14(2,9-16)8-15(3,5-12)10-16/h11-13H,4-10,17H2,1-3H3,(H,18,19,20)
InChIKeyRPQSQLHSRNIPHJ-UHFFFAOYSA-N
XLogP2.83
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3,5-dimethyl-1-adamantyl)-2-methylpropane-1-sulfonic acid?
The IUPAC name of 3-amino-3-(3,5-dimethyl-1-adamantyl)-2-methylpropane-1-sulfonic acid (CID 155209014) is 3-amino-3-(3,5-dimethyl-1-adamantyl)-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 3-amino-3-(3,5-dimethyl-1-adamantyl)-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 3-amino-3-(3,5-dimethyl-1-adamantyl)-2-methylpropane-1-sulfonic acid is CC(CS(=O)(=O)O)C(N)C12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 3-amino-3-(3,5-dimethyl-1-adamantyl)-2-methylpropane-1-sulfonic acid?
The InChIKey is RPQSQLHSRNIPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3S/c1-11(7-21(18,19)20)13(17)16-6-12-4-14(2,9-16)8-15(3,5-12)10-16/h11-13H,4-10,17H2,1-3H3,(H,18,19,20).
What are the key properties of 3-amino-3-(3,5-dimethyl-1-adamantyl)-2-methylpropane-1-sulfonic acid?
3-amino-3-(3,5-dimethyl-1-adamantyl)-2-methylpropane-1-sulfonic acid has a molecular weight of 315.48 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3,5-dimethyl-1-adamantyl)-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 155209014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).