2-methylprop-2-enoic acid;2-methyl-4-(propylamino)butane-2-sulfonic acid;hydrochloride

C12H26ClNO5S — CID 173220429

IUPAC2-methylprop-2-enoic acid;2-methyl-4-(propylamino)butane-2-sulfonic acid;hydrochloride
SMILESC=C(C)C(=O)O.CCCNCCC(C)(C)S(=O)(=O)O.Cl
InChIInChI=1S/C8H19NO3S.C4H6O2.ClH/c1-4-6-9-7-5-8(2,3)13(10,11)12;1-3(2)4(5)6;/h9H,4-7H2,1-3H3,(H,10,11,12);1H2,2H3,(H,5,6);1H
InChIKeyVQEXNFDGQFOVQK-UHFFFAOYSA-N
MW331.86 g/mol
LogP2.11
Rot. Bonds7

About 2-methylprop-2-enoic acid;2-methyl-4-(propylamino)butane-2-sulfonic acid;hydrochloride

2-methylprop-2-enoic acid;2-methyl-4-(propylamino)butane-2-sulfonic acid;hydrochloride (PubChem CID 173220429) has the molecular formula C12H26ClNO5S and a molecular weight of 331.86 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;2-methyl-4-(propylamino)butane-2-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;2-methyl-4-(propylamino)butane-2-sulfonic acid;hydrochloride
PubChem CID173220429
Molecular FormulaC12H26ClNO5S
Molecular Weight331.86 g/mol
Exact Mass331.12
IUPAC Name2-methylprop-2-enoic acid;2-methyl-4-(propylamino)butane-2-sulfonic acid;hydrochloride
SMILESC=C(C)C(=O)O.CCCNCCC(C)(C)S(=O)(=O)O.Cl
InChIInChI=1S/C8H19NO3S.C4H6O2.ClH/c1-4-6-9-7-5-8(2,3)13(10,11)12;1-3(2)4(5)6;/h9H,4-7H2,1-3H3,(H,10,11,12);1H2,2H3,(H,5,6);1H
InChIKeyVQEXNFDGQFOVQK-UHFFFAOYSA-N
XLogP2.11
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.86
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-methylprop-2-enoic acid;2-methyl-4-(propylamino)butane-2-sulfonic acid;hydrochloride?
The IUPAC name of 2-methylprop-2-enoic acid;2-methyl-4-(propylamino)butane-2-sulfonic acid;hydrochloride (CID 173220429) is 2-methylprop-2-enoic acid;2-methyl-4-(propylamino)butane-2-sulfonic acid;hydrochloride.
What is the SMILES notation for 2-methylprop-2-enoic acid;2-methyl-4-(propylamino)butane-2-sulfonic acid;hydrochloride?
The canonical SMILES for 2-methylprop-2-enoic acid;2-methyl-4-(propylamino)butane-2-sulfonic acid;hydrochloride is C=C(C)C(=O)O.CCCNCCC(C)(C)S(=O)(=O)O.Cl.
What is the InChIKey of 2-methylprop-2-enoic acid;2-methyl-4-(propylamino)butane-2-sulfonic acid;hydrochloride?
The InChIKey is VQEXNFDGQFOVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3S.C4H6O2.ClH/c1-4-6-9-7-5-8(2,3)13(10,11)12;1-3(2)4(5)6;/h9H,4-7H2,1-3H3,(H,10,11,12);1H2,2H3,(H,5,6);1H.
What are the key properties of 2-methylprop-2-enoic acid;2-methyl-4-(propylamino)butane-2-sulfonic acid;hydrochloride?
2-methylprop-2-enoic acid;2-methyl-4-(propylamino)butane-2-sulfonic acid;hydrochloride has a molecular weight of 331.86 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;2-methyl-4-(propylamino)butane-2-sulfonic acid;hydrochloride is sourced from PubChem (CID 173220429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).