1-(pentylamino)propane-2-sulfonic acid;prop-1-ene

C11H25NO3S — CID 174566771

IUPAC1-(pentylamino)propane-2-sulfonic acid;prop-1-ene
SMILESC=CC.CCCCCNCC(C)S(=O)(=O)O
InChIInChI=1S/C8H19NO3S.C3H6/c1-3-4-5-6-9-7-8(2)13(10,11)12;1-3-2/h8-9H,3-7H2,1-2H3,(H,10,11,12);3H,1H2,2H3
InChIKeyFFDYEDYSSXWHFK-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.23
Rot. Bonds7

About 1-(pentylamino)propane-2-sulfonic acid;prop-1-ene

1-(pentylamino)propane-2-sulfonic acid;prop-1-ene (PubChem CID 174566771) has the molecular formula C11H25NO3S and a molecular weight of 251.39 g/mol. Its IUPAC name is 1-(pentylamino)propane-2-sulfonic acid;prop-1-ene.

Molecular Properties

Compound Name1-(pentylamino)propane-2-sulfonic acid;prop-1-ene
PubChem CID174566771
Molecular FormulaC11H25NO3S
Molecular Weight251.39 g/mol
Exact Mass251.16
IUPAC Name1-(pentylamino)propane-2-sulfonic acid;prop-1-ene
SMILESC=CC.CCCCCNCC(C)S(=O)(=O)O
InChIInChI=1S/C8H19NO3S.C3H6/c1-3-4-5-6-9-7-8(2)13(10,11)12;1-3-2/h8-9H,3-7H2,1-2H3,(H,10,11,12);3H,1H2,2H3
InChIKeyFFDYEDYSSXWHFK-UHFFFAOYSA-N
XLogP2.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.23
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'}

Analyze 1-(pentylamino)propane-2-sulfonic acid;prop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(pentylamino)propane-2-sulfonic acid;prop-1-ene?
The IUPAC name of 1-(pentylamino)propane-2-sulfonic acid;prop-1-ene (CID 174566771) is 1-(pentylamino)propane-2-sulfonic acid;prop-1-ene.
What is the SMILES notation for 1-(pentylamino)propane-2-sulfonic acid;prop-1-ene?
The canonical SMILES for 1-(pentylamino)propane-2-sulfonic acid;prop-1-ene is C=CC.CCCCCNCC(C)S(=O)(=O)O.
What is the InChIKey of 1-(pentylamino)propane-2-sulfonic acid;prop-1-ene?
The InChIKey is FFDYEDYSSXWHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3S.C3H6/c1-3-4-5-6-9-7-8(2)13(10,11)12;1-3-2/h8-9H,3-7H2,1-2H3,(H,10,11,12);3H,1H2,2H3.
What are the key properties of 1-(pentylamino)propane-2-sulfonic acid;prop-1-ene?
1-(pentylamino)propane-2-sulfonic acid;prop-1-ene has a molecular weight of 251.39 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pentylamino)propane-2-sulfonic acid;prop-1-ene is sourced from PubChem (CID 174566771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).