2-methyl-2-(prop-2-enoylamino)hexane-1,6-disulfonic acid

C10H19NO7S2 — CID 91155152

IUPAC2-methyl-2-(prop-2-enoylamino)hexane-1,6-disulfonic acid
SMILESC=CC(=O)NC(C)(CCCCS(=O)(=O)O)CS(=O)(=O)O
InChIInChI=1S/C10H19NO7S2/c1-3-9(12)11-10(2,8-20(16,17)18)6-4-5-7-19(13,14)15/h3H,1,4-8H2,2H3,(H,11,12)(H,13,14,15)(H,16,17,18)
InChIKeyICUSHHXBUPWOLI-UHFFFAOYSA-N
MW329.40 g/mol
LogP-0.01
Rot. Bonds9

About 2-methyl-2-(prop-2-enoylamino)hexane-1,6-disulfonic acid

2-methyl-2-(prop-2-enoylamino)hexane-1,6-disulfonic acid (PubChem CID 91155152) has the molecular formula C10H19NO7S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-methyl-2-(prop-2-enoylamino)hexane-1,6-disulfonic acid.

Molecular Properties

Compound Name2-methyl-2-(prop-2-enoylamino)hexane-1,6-disulfonic acid
PubChem CID91155152
Molecular FormulaC10H19NO7S2
Molecular Weight329.40 g/mol
Exact Mass329.06
IUPAC Name2-methyl-2-(prop-2-enoylamino)hexane-1,6-disulfonic acid
SMILESC=CC(=O)NC(C)(CCCCS(=O)(=O)O)CS(=O)(=O)O
InChIInChI=1S/C10H19NO7S2/c1-3-9(12)11-10(2,8-20(16,17)18)6-4-5-7-19(13,14)15/h3H,1,4-8H2,2H3,(H,11,12)(H,13,14,15)(H,16,17,18)
InChIKeyICUSHHXBUPWOLI-UHFFFAOYSA-N
XLogP-0.01
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87377360
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
CID 141386572
alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173293073
2-methylidene-5-sulfopentanoic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87837831
2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid
CID 175545779
2,4,5-trimethyl-2-(prop-2-enoylamino)decane-1-sulfonic acid
CID 175553159
potassium;sodium;hydride;bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid)
CID 175213008
sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 175540739
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene
CID 157315544
8-(prop-2-enoylamino)octane-1-sulfonic acid
CID 21454264
N-(1,3-dihydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 19357497
2-(prop-2-enoylamino)hexane-2-sulfonic acid
CID 88727238

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(prop-2-enoylamino)hexane-1,6-disulfonic acid?
The IUPAC name of 2-methyl-2-(prop-2-enoylamino)hexane-1,6-disulfonic acid (CID 91155152) is 2-methyl-2-(prop-2-enoylamino)hexane-1,6-disulfonic acid.
What is the SMILES notation for 2-methyl-2-(prop-2-enoylamino)hexane-1,6-disulfonic acid?
The canonical SMILES for 2-methyl-2-(prop-2-enoylamino)hexane-1,6-disulfonic acid is C=CC(=O)NC(C)(CCCCS(=O)(=O)O)CS(=O)(=O)O.
What is the InChIKey of 2-methyl-2-(prop-2-enoylamino)hexane-1,6-disulfonic acid?
The InChIKey is ICUSHHXBUPWOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO7S2/c1-3-9(12)11-10(2,8-20(16,17)18)6-4-5-7-19(13,14)15/h3H,1,4-8H2,2H3,(H,11,12)(H,13,14,15)(H,16,17,18).
What are the key properties of 2-methyl-2-(prop-2-enoylamino)hexane-1,6-disulfonic acid?
2-methyl-2-(prop-2-enoylamino)hexane-1,6-disulfonic acid has a molecular weight of 329.40 g/mol, XLogP of -0.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(prop-2-enoylamino)hexane-1,6-disulfonic acid is sourced from PubChem (CID 91155152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).