3-amino-2-methyloctane-2-sulfonic acid;prop-1-ene

C12H27NO3S — CID 174807059

IUPAC3-amino-2-methyloctane-2-sulfonic acid;prop-1-ene
SMILESC=CC.CCCCCC(N)C(C)(C)S(=O)(=O)O
InChIInChI=1S/C9H21NO3S.C3H6/c1-4-5-6-7-8(10)9(2,3)14(11,12)13;1-3-2/h8H,4-7,10H2,1-3H3,(H,11,12,13);3H,1H2,2H3
InChIKeyWEEKJDNLWLYABV-UHFFFAOYSA-N
MW265.42 g/mol
LogP2.75
Rot. Bonds6

About 3-amino-2-methyloctane-2-sulfonic acid;prop-1-ene

3-amino-2-methyloctane-2-sulfonic acid;prop-1-ene (PubChem CID 174807059) has the molecular formula C12H27NO3S and a molecular weight of 265.42 g/mol. Its IUPAC name is 3-amino-2-methyloctane-2-sulfonic acid;prop-1-ene.

Molecular Properties

Compound Name3-amino-2-methyloctane-2-sulfonic acid;prop-1-ene
PubChem CID174807059
Molecular FormulaC12H27NO3S
Molecular Weight265.42 g/mol
Exact Mass265.17
IUPAC Name3-amino-2-methyloctane-2-sulfonic acid;prop-1-ene
SMILESC=CC.CCCCCC(N)C(C)(C)S(=O)(=O)O
InChIInChI=1S/C9H21NO3S.C3H6/c1-4-5-6-7-8(10)9(2,3)14(11,12)13;1-3-2/h8H,4-7,10H2,1-3H3,(H,11,12,13);3H,1H2,2H3
InChIKeyWEEKJDNLWLYABV-UHFFFAOYSA-N
XLogP2.75
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 52.75
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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Related Compounds

3,3-dimethylnonadec-1-en-4-amine;hydrochloride
CID 175129855
1-aminooctadecane-1-sulfonic acid
CID 87917836
2-aminoheptane-1,1,1-triol
CID 90384529
pentacosan-13-amine;sulfuric acid
CID 135341364
(3S)-2,2-dimethyloctan-3-amine
CID 93237613
2-aminotetradecane-1,1,1-triol;hydrochloride
CID 173374049
azane;2-(dimethylamino)heptane-1-sulfonic acid;prop-1-ene
CID 174911626
icosane-9-sulfonic acid;prop-2-en-1-amine
CID 175529168
(3R)-2,2-dimethylpentadecan-3-amine
CID 124525155
2,2-dimethyldodecan-3-amine
CID 43370499
2-methyldecane-2,3-diamine
CID 87934186
calcium;hydride;pentane-1-sulfonic acid;prop-1-ene
CID 173391486

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyloctane-2-sulfonic acid;prop-1-ene?
The IUPAC name of 3-amino-2-methyloctane-2-sulfonic acid;prop-1-ene (CID 174807059) is 3-amino-2-methyloctane-2-sulfonic acid;prop-1-ene.
What is the SMILES notation for 3-amino-2-methyloctane-2-sulfonic acid;prop-1-ene?
The canonical SMILES for 3-amino-2-methyloctane-2-sulfonic acid;prop-1-ene is C=CC.CCCCCC(N)C(C)(C)S(=O)(=O)O.
What is the InChIKey of 3-amino-2-methyloctane-2-sulfonic acid;prop-1-ene?
The InChIKey is WEEKJDNLWLYABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S.C3H6/c1-4-5-6-7-8(10)9(2,3)14(11,12)13;1-3-2/h8H,4-7,10H2,1-3H3,(H,11,12,13);3H,1H2,2H3.
What are the key properties of 3-amino-2-methyloctane-2-sulfonic acid;prop-1-ene?
3-amino-2-methyloctane-2-sulfonic acid;prop-1-ene has a molecular weight of 265.42 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyloctane-2-sulfonic acid;prop-1-ene is sourced from PubChem (CID 174807059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).