2-dodecyl-3-methyl-4-[2-methyl-5-(prop-2-enoylamino)pentan-2-yl]benzenesulfonic acid

C28H47NO4S — CID 141368107

IUPAC2-dodecyl-3-methyl-4-[2-methyl-5-(prop-2-enoylamino)pentan-2-yl]benzenesulfonic acid
SMILESC=CC(=O)NCCCC(C)(C)c1ccc(S(=O)(=O)O)c(CCCCCCCCCCCC)c1C
InChIInChI=1S/C28H47NO4S/c1-6-8-9-10-11-12-13-14-15-16-18-24-23(3)25(19-20-26(24)34(31,32)33)28(4,5)21-17-22-29-27(30)7-2/h7,19-20H,2,6,8-18,21-22H2,1,3-5H3,(H,29,30)(H,31,32,33)
InChIKeyBBZVKSRPXYPYNW-UHFFFAOYSA-N
MW493.75 g/mol
LogP7.07
Rot. Bonds18

About 2-dodecyl-3-methyl-4-[2-methyl-5-(prop-2-enoylamino)pentan-2-yl]benzenesulfonic acid

2-dodecyl-3-methyl-4-[2-methyl-5-(prop-2-enoylamino)pentan-2-yl]benzenesulfonic acid (PubChem CID 141368107) has the molecular formula C28H47NO4S and a molecular weight of 493.75 g/mol. Its IUPAC name is 2-dodecyl-3-methyl-4-[2-methyl-5-(prop-2-enoylamino)pentan-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-dodecyl-3-methyl-4-[2-methyl-5-(prop-2-enoylamino)pentan-2-yl]benzenesulfonic acid
PubChem CID141368107
Molecular FormulaC28H47NO4S
Molecular Weight493.75 g/mol
Exact Mass493.32
IUPAC Name2-dodecyl-3-methyl-4-[2-methyl-5-(prop-2-enoylamino)pentan-2-yl]benzenesulfonic acid
SMILESC=CC(=O)NCCCC(C)(C)c1ccc(S(=O)(=O)O)c(CCCCCCCCCCCC)c1C
InChIInChI=1S/C28H47NO4S/c1-6-8-9-10-11-12-13-14-15-16-18-24-23(3)25(19-20-26(24)34(31,32)33)28(4,5)21-17-22-29-27(30)7-2/h7,19-20H,2,6,8-18,21-22H2,1,3-5H3,(H,29,30)(H,31,32,33)
InChIKeyBBZVKSRPXYPYNW-UHFFFAOYSA-N
XLogP7.07
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.75
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[2,3-dimethyl-4-[(Z)-octadec-9-enyl]phenyl]-5-(prop-2-enoylamino)pentane-2-sulfonic acid
CID 141028767
azane;3,4-dimethyl-2-nonylbenzenesulfonic acid
CID 173344660
N-heptadecylprop-2-enamide
CID 20727742
carbonic acid;N-hexylprop-2-enamide
CID 22445987
N-[3-(hexylamino)propyl]prop-2-enamide
CID 87503959
2,3,4,6-tetramethyl-5-[3-(prop-2-enoylamino)propyl]benzenesulfonic acid
CID 174953810
4-nonyl-2,3-dioctylbenzenesulfonic acid
CID 18411323
N-[(Z)-nonadec-10-enyl]prop-2-enamide
CID 87771405
butane;N-decyl-2-methylprop-2-enamide;N-decylprop-2-enamide;N-dodecyl-2-methylprop-2-enamide;N-dodecylprop-2-enamide;ethane;methane;2-methyl-N-nonylprop-2-enamide;2-methyl-N-octylprop-2-enamide;2-methyl-N-undecylprop-2-enamide;N-nonylprop-2-enamide;N-octylprop-2-enamide;propane;N-undecylprop-2-enamide
CID 159543173
2-prop-2-enyl-3-tetradecylbenzenesulfonic acid
CID 175204533
N-[2-(4-methylundecan-4-ylsulfonyl)ethyl]prop-2-enamide
CID 138622924
3-dodecyl-2-prop-2-enylbenzenesulfonic acid
CID 87064994

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-3-methyl-4-[2-methyl-5-(prop-2-enoylamino)pentan-2-yl]benzenesulfonic acid?
The IUPAC name of 2-dodecyl-3-methyl-4-[2-methyl-5-(prop-2-enoylamino)pentan-2-yl]benzenesulfonic acid (CID 141368107) is 2-dodecyl-3-methyl-4-[2-methyl-5-(prop-2-enoylamino)pentan-2-yl]benzenesulfonic acid.
What is the SMILES notation for 2-dodecyl-3-methyl-4-[2-methyl-5-(prop-2-enoylamino)pentan-2-yl]benzenesulfonic acid?
The canonical SMILES for 2-dodecyl-3-methyl-4-[2-methyl-5-(prop-2-enoylamino)pentan-2-yl]benzenesulfonic acid is C=CC(=O)NCCCC(C)(C)c1ccc(S(=O)(=O)O)c(CCCCCCCCCCCC)c1C.
What is the InChIKey of 2-dodecyl-3-methyl-4-[2-methyl-5-(prop-2-enoylamino)pentan-2-yl]benzenesulfonic acid?
The InChIKey is BBZVKSRPXYPYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO4S/c1-6-8-9-10-11-12-13-14-15-16-18-24-23(3)25(19-20-26(24)34(31,32)33)28(4,5)21-17-22-29-27(30)7-2/h7,19-20H,2,6,8-18,21-22H2,1,3-5H3,(H,29,30)(H,31,32,33).
What are the key properties of 2-dodecyl-3-methyl-4-[2-methyl-5-(prop-2-enoylamino)pentan-2-yl]benzenesulfonic acid?
2-dodecyl-3-methyl-4-[2-methyl-5-(prop-2-enoylamino)pentan-2-yl]benzenesulfonic acid has a molecular weight of 493.75 g/mol, XLogP of 7.07, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-3-methyl-4-[2-methyl-5-(prop-2-enoylamino)pentan-2-yl]benzenesulfonic acid is sourced from PubChem (CID 141368107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).