5-amino-4-methylocta-1,7-diene-4-sulfonic acid

C9H17NO3S — CID 22000776

IUPAC5-amino-4-methylocta-1,7-diene-4-sulfonic acid
SMILESC=CCC(N)C(C)(CC=C)S(=O)(=O)O
InChIInChI=1S/C9H17NO3S/c1-4-6-8(10)9(3,7-5-2)14(11,12)13/h4-5,8H,1-2,6-7,10H2,3H3,(H,11,12,13)
InChIKeyLSQALYDFHVXGQT-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.11
Rot. Bonds6

About 5-amino-4-methylocta-1,7-diene-4-sulfonic acid

5-amino-4-methylocta-1,7-diene-4-sulfonic acid (PubChem CID 22000776) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 5-amino-4-methylocta-1,7-diene-4-sulfonic acid.

Molecular Properties

Compound Name5-amino-4-methylocta-1,7-diene-4-sulfonic acid
PubChem CID22000776
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name5-amino-4-methylocta-1,7-diene-4-sulfonic acid
SMILESC=CCC(N)C(C)(CC=C)S(=O)(=O)O
InChIInChI=1S/C9H17NO3S/c1-4-6-8(10)9(3,7-5-2)14(11,12)13/h4-5,8H,1-2,6-7,10H2,3H3,(H,11,12,13)
InChIKeyLSQALYDFHVXGQT-UHFFFAOYSA-N
XLogP1.11
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)hepta-1,6-diene-4-sulfonic acid
CID 22000775
2-methylpropane-2-sulfonic acid;hydrofluoride
CID 87671931
1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-ene-2-sulfonic acid
CID 87208641
3-prop-2-enylhex-5-en-2-amine;sulfur dioxide;sulfuric acid
CID 175053708
2-methyl-2-prop-2-enoxyhex-5-en-3-amine
CID 87299855
(2S)-2-[(1S)-1-aminoethyl]pent-4-enoic acid
CID 10866451
methyl hydrogen sulfate;4-prop-2-enylhepta-1,6-dien-4-amine
CID 173028411
3-amino-2-methyloctane-2-sulfonic acid;prop-1-ene
CID 174807059
3,3-dimethylhex-5-en-2-amine
CID 130019272
(2S,3S)-2-amino-3-methylhex-5-en-3-ol;2,2,2-trifluoroacetic acid
CID 87235210
tert-butyl 2-aminopent-4-enoate;hydrochloride
CID 139035813
ethyl (2R)-2-tert-butylpent-4-enoate
CID 98010160

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-methylocta-1,7-diene-4-sulfonic acid?
The IUPAC name of 5-amino-4-methylocta-1,7-diene-4-sulfonic acid (CID 22000776) is 5-amino-4-methylocta-1,7-diene-4-sulfonic acid.
What is the SMILES notation for 5-amino-4-methylocta-1,7-diene-4-sulfonic acid?
The canonical SMILES for 5-amino-4-methylocta-1,7-diene-4-sulfonic acid is C=CCC(N)C(C)(CC=C)S(=O)(=O)O.
What is the InChIKey of 5-amino-4-methylocta-1,7-diene-4-sulfonic acid?
The InChIKey is LSQALYDFHVXGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-4-6-8(10)9(3,7-5-2)14(11,12)13/h4-5,8H,1-2,6-7,10H2,3H3,(H,11,12,13).
What are the key properties of 5-amino-4-methylocta-1,7-diene-4-sulfonic acid?
5-amino-4-methylocta-1,7-diene-4-sulfonic acid has a molecular weight of 219.31 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-methylocta-1,7-diene-4-sulfonic acid is sourced from PubChem (CID 22000776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).