3-(dimethylamino)propane-1-sulfonic acid;propylcycloheptane

C15H33NO3S — CID 173182480

IUPAC3-(dimethylamino)propane-1-sulfonic acid;propylcycloheptane
SMILESCCCC1CCCCCC1.CN(C)CCCS(=O)(=O)O
InChIInChI=1S/C10H20.C5H13NO3S/c1-2-7-10-8-5-3-4-6-9-10;1-6(2)4-3-5-10(7,8)9/h10H,2-9H2,1H3;3-5H2,1-2H3,(H,7,8,9)
InChIKeyQWDKSJZJBYYQQX-UHFFFAOYSA-N
MW307.50 g/mol
LogP3.58
Rot. Bonds6

About 3-(dimethylamino)propane-1-sulfonic acid;propylcycloheptane

3-(dimethylamino)propane-1-sulfonic acid;propylcycloheptane (PubChem CID 173182480) has the molecular formula C15H33NO3S and a molecular weight of 307.50 g/mol. Its IUPAC name is 3-(dimethylamino)propane-1-sulfonic acid;propylcycloheptane.

Molecular Properties

Compound Name3-(dimethylamino)propane-1-sulfonic acid;propylcycloheptane
PubChem CID173182480
Molecular FormulaC15H33NO3S
Molecular Weight307.50 g/mol
Exact Mass307.22
IUPAC Name3-(dimethylamino)propane-1-sulfonic acid;propylcycloheptane
SMILESCCCC1CCCCCC1.CN(C)CCCS(=O)(=O)O
InChIInChI=1S/C10H20.C5H13NO3S/c1-2-7-10-8-5-3-4-6-9-10;1-6(2)4-3-5-10(7,8)9/h10H,2-9H2,1H3;3-5H2,1-2H3,(H,7,8,9)
InChIKeyQWDKSJZJBYYQQX-UHFFFAOYSA-N
XLogP3.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
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-(dimethylamino)propane-1-sulfonic acid;propylcycloheptane?
The IUPAC name of 3-(dimethylamino)propane-1-sulfonic acid;propylcycloheptane (CID 173182480) is 3-(dimethylamino)propane-1-sulfonic acid;propylcycloheptane.
What is the SMILES notation for 3-(dimethylamino)propane-1-sulfonic acid;propylcycloheptane?
The canonical SMILES for 3-(dimethylamino)propane-1-sulfonic acid;propylcycloheptane is CCCC1CCCCCC1.CN(C)CCCS(=O)(=O)O.
What is the InChIKey of 3-(dimethylamino)propane-1-sulfonic acid;propylcycloheptane?
The InChIKey is QWDKSJZJBYYQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20.C5H13NO3S/c1-2-7-10-8-5-3-4-6-9-10;1-6(2)4-3-5-10(7,8)9/h10H,2-9H2,1H3;3-5H2,1-2H3,(H,7,8,9).
What are the key properties of 3-(dimethylamino)propane-1-sulfonic acid;propylcycloheptane?
3-(dimethylamino)propane-1-sulfonic acid;propylcycloheptane has a molecular weight of 307.50 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propane-1-sulfonic acid;propylcycloheptane is sourced from PubChem (CID 173182480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).