(1R,6R)-6-(butylaminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid

C13H25NO3S — CID 102069756

IUPAC(1R,6R)-6-(butylaminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid
SMILESCCCCNC[C@H]1CC(C)=C(C)C[C@H]1S(=O)(=O)O
InChIInChI=1S/C13H25NO3S/c1-4-5-6-14-9-12-7-10(2)11(3)8-13(12)18(15,16)17/h12-14H,4-9H2,1-3H3,(H,15,16,17)/t12-,13-/m1/s1
InChIKeyNHRYQZVBHOHMCC-CHWSQXEVSA-N
MW275.41 g/mol
LogP2.38
Rot. Bonds6

About (1R,6R)-6-(butylaminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid

(1R,6R)-6-(butylaminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid (PubChem CID 102069756) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is (1R,6R)-6-(butylaminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid.

Molecular Properties

Compound Name(1R,6R)-6-(butylaminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid
PubChem CID102069756
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name(1R,6R)-6-(butylaminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid
SMILESCCCCNC[C@H]1CC(C)=C(C)C[C@H]1S(=O)(=O)O
InChIInChI=1S/C13H25NO3S/c1-4-5-6-14-9-12-7-10(2)11(3)8-13(12)18(15,16)17/h12-14H,4-9H2,1-3H3,(H,15,16,17)/t12-,13-/m1/s1
InChIKeyNHRYQZVBHOHMCC-CHWSQXEVSA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-(butylaminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid?
The IUPAC name of (1R,6R)-6-(butylaminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid (CID 102069756) is (1R,6R)-6-(butylaminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid.
What is the SMILES notation for (1R,6R)-6-(butylaminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid?
The canonical SMILES for (1R,6R)-6-(butylaminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid is CCCCNC[C@H]1CC(C)=C(C)C[C@H]1S(=O)(=O)O.
What is the InChIKey of (1R,6R)-6-(butylaminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid?
The InChIKey is NHRYQZVBHOHMCC-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-4-5-6-14-9-12-7-10(2)11(3)8-13(12)18(15,16)17/h12-14H,4-9H2,1-3H3,(H,15,16,17)/t12-,13-/m1/s1.
What are the key properties of (1R,6R)-6-(butylaminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid?
(1R,6R)-6-(butylaminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid has a molecular weight of 275.41 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-(butylaminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid is sourced from PubChem (CID 102069756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).