2-(pentylamino)ethanesulfonic acid;prop-1-ene

C10H23NO3S — CID 174973045

IUPAC2-(pentylamino)ethanesulfonic acid;prop-1-ene
SMILESC=CC.CCCCCNCCS(=O)(=O)O
InChIInChI=1S/C7H17NO3S.C3H6/c1-2-3-4-5-8-6-7-12(9,10)11;1-3-2/h8H,2-7H2,1H3,(H,9,10,11);3H,1H2,2H3
InChIKeyUNQROWMODGCMRL-UHFFFAOYSA-N
MW237.36 g/mol
LogP1.85
Rot. Bonds7

About 2-(pentylamino)ethanesulfonic acid;prop-1-ene

2-(pentylamino)ethanesulfonic acid;prop-1-ene (PubChem CID 174973045) has the molecular formula C10H23NO3S and a molecular weight of 237.36 g/mol. Its IUPAC name is 2-(pentylamino)ethanesulfonic acid;prop-1-ene.

Molecular Properties

Compound Name2-(pentylamino)ethanesulfonic acid;prop-1-ene
PubChem CID174973045
Molecular FormulaC10H23NO3S
Molecular Weight237.36 g/mol
Exact Mass237.14
IUPAC Name2-(pentylamino)ethanesulfonic acid;prop-1-ene
SMILESC=CC.CCCCCNCCS(=O)(=O)O
InChIInChI=1S/C7H17NO3S.C3H6/c1-2-3-4-5-8-6-7-12(9,10)11;1-3-2/h8H,2-7H2,1H3,(H,9,10,11);3H,1H2,2H3
InChIKeyUNQROWMODGCMRL-UHFFFAOYSA-N
XLogP1.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.36
LogP ≤ 51.85
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 2-(pentylamino)ethanesulfonic acid;prop-1-ene?
The IUPAC name of 2-(pentylamino)ethanesulfonic acid;prop-1-ene (CID 174973045) is 2-(pentylamino)ethanesulfonic acid;prop-1-ene.
What is the SMILES notation for 2-(pentylamino)ethanesulfonic acid;prop-1-ene?
The canonical SMILES for 2-(pentylamino)ethanesulfonic acid;prop-1-ene is C=CC.CCCCCNCCS(=O)(=O)O.
What is the InChIKey of 2-(pentylamino)ethanesulfonic acid;prop-1-ene?
The InChIKey is UNQROWMODGCMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3S.C3H6/c1-2-3-4-5-8-6-7-12(9,10)11;1-3-2/h8H,2-7H2,1H3,(H,9,10,11);3H,1H2,2H3.
What are the key properties of 2-(pentylamino)ethanesulfonic acid;prop-1-ene?
2-(pentylamino)ethanesulfonic acid;prop-1-ene has a molecular weight of 237.36 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentylamino)ethanesulfonic acid;prop-1-ene is sourced from PubChem (CID 174973045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).