2-[methyl(pentyl)amino]pent-4-ene-1-sulfonic acid

C11H23NO3S — CID 174712619

IUPAC2-[methyl(pentyl)amino]pent-4-ene-1-sulfonic acid
SMILESC=CCC(CS(=O)(=O)O)N(C)CCCCC
InChIInChI=1S/C11H23NO3S/c1-4-6-7-9-12(3)11(8-5-2)10-16(13,14)15/h5,11H,2,4,6-10H2,1,3H3,(H,13,14,15)
InChIKeyHGSNSRIGZYLPDT-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.94
Rot. Bonds9

About 2-[methyl(pentyl)amino]pent-4-ene-1-sulfonic acid

2-[methyl(pentyl)amino]pent-4-ene-1-sulfonic acid (PubChem CID 174712619) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-[methyl(pentyl)amino]pent-4-ene-1-sulfonic acid.

Molecular Properties

Compound Name2-[methyl(pentyl)amino]pent-4-ene-1-sulfonic acid
PubChem CID174712619
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name2-[methyl(pentyl)amino]pent-4-ene-1-sulfonic acid
SMILESC=CCC(CS(=O)(=O)O)N(C)CCCCC
InChIInChI=1S/C11H23NO3S/c1-4-6-7-9-12(3)11(8-5-2)10-16(13,14)15/h5,11H,2,4,6-10H2,1,3H3,(H,13,14,15)
InChIKeyHGSNSRIGZYLPDT-UHFFFAOYSA-N
XLogP1.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
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 2-[methyl(pentyl)amino]pent-4-ene-1-sulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

azane;2-(dimethylamino)heptane-1-sulfonic acid;prop-1-ene
CID 174911626
formonitrile;N-hepta-1,6-dien-4-yl-N-prop-2-enyldodecan-1-amine
CID 88799843
formic acid;N-methyl-N-propan-2-ylhexan-1-amine
CID 169177535
N-(1-hydroxypent-4-en-2-yl)-N-pentylbenzenesulfonamide
CID 67517777
2-N-methyl-2-N-pentyl-1-N-prop-2-enylpropane-1,2-diamine
CID 62568971
3-[butyl(methyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 163987665
bis(N,N-dimethylnonadecan-1-amine);sulfuric acid
CID 175167546
3-[methyl(pentyl)amino]propane-1-sulfonic acid
CID 90277670
N-methyl-N-pent-1-en-3-ylpentan-1-amine
CID 123466657
N-methyl-N-propan-2-yltridecan-1-amine
CID 88970420
tris(dibutyl-[2-(dimethylamino)ethyl]-prop-2-enylphosphanium);phosphate
CID 173362414
3-[methyl(octyl)amino]propane-1-sulfonic acid
CID 87820222

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(pentyl)amino]pent-4-ene-1-sulfonic acid?
The IUPAC name of 2-[methyl(pentyl)amino]pent-4-ene-1-sulfonic acid (CID 174712619) is 2-[methyl(pentyl)amino]pent-4-ene-1-sulfonic acid.
What is the SMILES notation for 2-[methyl(pentyl)amino]pent-4-ene-1-sulfonic acid?
The canonical SMILES for 2-[methyl(pentyl)amino]pent-4-ene-1-sulfonic acid is C=CCC(CS(=O)(=O)O)N(C)CCCCC.
What is the InChIKey of 2-[methyl(pentyl)amino]pent-4-ene-1-sulfonic acid?
The InChIKey is HGSNSRIGZYLPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-4-6-7-9-12(3)11(8-5-2)10-16(13,14)15/h5,11H,2,4,6-10H2,1,3H3,(H,13,14,15).
What are the key properties of 2-[methyl(pentyl)amino]pent-4-ene-1-sulfonic acid?
2-[methyl(pentyl)amino]pent-4-ene-1-sulfonic acid has a molecular weight of 249.38 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(pentyl)amino]pent-4-ene-1-sulfonic acid is sourced from PubChem (CID 174712619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).