1-[dimethyl-[1-(2-methylprop-2-enoyloxy)undecyl]azaniumyl]propane-1-sulfonate

C20H39NO5S — CID 126696953

IUPAC1-[dimethyl-[1-(2-methylprop-2-enoyloxy)undecyl]azaniumyl]propane-1-sulfonate
SMILESC=C(C)C(=O)OC(CCCCCCCCCC)[N+](C)(C)C(CC)S(=O)(=O)[O-]
InChIInChI=1S/C20H39NO5S/c1-7-9-10-11-12-13-14-15-16-18(26-20(22)17(3)4)21(5,6)19(8-2)27(23,24)25/h18-19H,3,7-16H2,1-2,4-6H3
InChIKeyAVZHWOXUCUKLPO-UHFFFAOYSA-N
MW405.60 g/mol
LogP4.32
Rot. Bonds15

About 1-[dimethyl-[1-(2-methylprop-2-enoyloxy)undecyl]azaniumyl]propane-1-sulfonate

1-[dimethyl-[1-(2-methylprop-2-enoyloxy)undecyl]azaniumyl]propane-1-sulfonate (PubChem CID 126696953) has the molecular formula C20H39NO5S and a molecular weight of 405.60 g/mol. Its IUPAC name is 1-[dimethyl-[1-(2-methylprop-2-enoyloxy)undecyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name1-[dimethyl-[1-(2-methylprop-2-enoyloxy)undecyl]azaniumyl]propane-1-sulfonate
PubChem CID126696953
Molecular FormulaC20H39NO5S
Molecular Weight405.60 g/mol
Exact Mass405.25
IUPAC Name1-[dimethyl-[1-(2-methylprop-2-enoyloxy)undecyl]azaniumyl]propane-1-sulfonate
SMILESC=C(C)C(=O)OC(CCCCCCCCCC)[N+](C)(C)C(CC)S(=O)(=O)[O-]
InChIInChI=1S/C20H39NO5S/c1-7-9-10-11-12-13-14-15-16-18(26-20(22)17(3)4)21(5,6)19(8-2)27(23,24)25/h18-19H,3,7-16H2,1-2,4-6H3
InChIKeyAVZHWOXUCUKLPO-UHFFFAOYSA-N
XLogP4.32
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.60
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)hexadecyl]azanium
CID 161228448
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
bis(diethyl-methyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium);sulfate
CID 174448437
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
1-sulfanyltetradecyl 2-methylprop-2-enoate
CID 175209122
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
decan-4-yl 2-methylprop-2-enoate
CID 22149421
1-methoxyheptyl 2-methylprop-2-enoate
CID 140764292
1-(dimethylamino)dodecyl 2-methylprop-2-enoate
CID 19020929
2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate
CID 158425765

Frequently Asked Questions

What is the IUPAC name of 1-[dimethyl-[1-(2-methylprop-2-enoyloxy)undecyl]azaniumyl]propane-1-sulfonate?
The IUPAC name of 1-[dimethyl-[1-(2-methylprop-2-enoyloxy)undecyl]azaniumyl]propane-1-sulfonate (CID 126696953) is 1-[dimethyl-[1-(2-methylprop-2-enoyloxy)undecyl]azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 1-[dimethyl-[1-(2-methylprop-2-enoyloxy)undecyl]azaniumyl]propane-1-sulfonate?
The canonical SMILES for 1-[dimethyl-[1-(2-methylprop-2-enoyloxy)undecyl]azaniumyl]propane-1-sulfonate is C=C(C)C(=O)OC(CCCCCCCCCC)[N+](C)(C)C(CC)S(=O)(=O)[O-].
What is the InChIKey of 1-[dimethyl-[1-(2-methylprop-2-enoyloxy)undecyl]azaniumyl]propane-1-sulfonate?
The InChIKey is AVZHWOXUCUKLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO5S/c1-7-9-10-11-12-13-14-15-16-18(26-20(22)17(3)4)21(5,6)19(8-2)27(23,24)25/h18-19H,3,7-16H2,1-2,4-6H3.
What are the key properties of 1-[dimethyl-[1-(2-methylprop-2-enoyloxy)undecyl]azaniumyl]propane-1-sulfonate?
1-[dimethyl-[1-(2-methylprop-2-enoyloxy)undecyl]azaniumyl]propane-1-sulfonate has a molecular weight of 405.60 g/mol, XLogP of 4.32, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dimethyl-[1-(2-methylprop-2-enoyloxy)undecyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 126696953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).