methanesulfonic acid;4-methylhepta-1,6-dien-4-amine

C9H19NO3S — CID 89482579

IUPACmethanesulfonic acid;4-methylhepta-1,6-dien-4-amine
SMILESC=CCC(C)(N)CC=C.CS(=O)(=O)O
InChIInChI=1S/C8H15N.CH4O3S/c1-4-6-8(3,9)7-5-2;1-5(2,3)4/h4-5H,1-2,6-7,9H2,3H3;1H3,(H,2,3,4)
InChIKeyAKTQHJHVVHNJQO-UHFFFAOYSA-N
MW221.32 g/mol
LogP1.36
Rot. Bonds4

About methanesulfonic acid;4-methylhepta-1,6-dien-4-amine

methanesulfonic acid;4-methylhepta-1,6-dien-4-amine (PubChem CID 89482579) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is methanesulfonic acid;4-methylhepta-1,6-dien-4-amine.

Molecular Properties

Compound Namemethanesulfonic acid;4-methylhepta-1,6-dien-4-amine
PubChem CID89482579
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Namemethanesulfonic acid;4-methylhepta-1,6-dien-4-amine
SMILESC=CCC(C)(N)CC=C.CS(=O)(=O)O
InChIInChI=1S/C8H15N.CH4O3S/c1-4-6-8(3,9)7-5-2;1-5(2,3)4/h4-5H,1-2,6-7,9H2,3H3;1H3,(H,2,3,4)
InChIKeyAKTQHJHVVHNJQO-UHFFFAOYSA-N
XLogP1.36
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 51.36
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'}

Analyze methanesulfonic acid;4-methylhepta-1,6-dien-4-amine 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

Methanesulfonic acid;2-prop-2-enylpent-4-en-1-amine
CID 89482580
4-Ethylhepta-1,6-dien-4-amine;sulfuric acid
CID 89482674
4-Methylhepta-1,6-dien-4-amine;sulfuric acid
CID 89482933
4-Ethylhepta-1,6-dien-4-amine;methanesulfonic acid
CID 89654159
N-(3-ethylhex-5-en-3-yl)methanesulfonamide
CID 134204123
4-Prop-2-enylhepta-1,6-dien-4-amine;sulfuric acid
CID 156298791
3-Ethylpentan-3-amine;prop-2-ene-1-sulfonic acid
CID 173379577

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;4-methylhepta-1,6-dien-4-amine?
The IUPAC name of methanesulfonic acid;4-methylhepta-1,6-dien-4-amine (CID 89482579) is methanesulfonic acid;4-methylhepta-1,6-dien-4-amine.
What is the SMILES notation for methanesulfonic acid;4-methylhepta-1,6-dien-4-amine?
The canonical SMILES for methanesulfonic acid;4-methylhepta-1,6-dien-4-amine is C=CCC(C)(N)CC=C.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;4-methylhepta-1,6-dien-4-amine?
The InChIKey is AKTQHJHVVHNJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N.CH4O3S/c1-4-6-8(3,9)7-5-2;1-5(2,3)4/h4-5H,1-2,6-7,9H2,3H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;4-methylhepta-1,6-dien-4-amine?
methanesulfonic acid;4-methylhepta-1,6-dien-4-amine has a molecular weight of 221.32 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;4-methylhepta-1,6-dien-4-amine is sourced from PubChem (CID 89482579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).