bis(trimethyl-[5-(2-methylprop-2-enoylamino)pent-2-enyl]azanium);sulfate

C24H46N4O6S — CID 175311291

IUPACbis(trimethyl-[5-(2-methylprop-2-enoylamino)pent-2-enyl]azanium);sulfate
SMILESC=C(C)C(=O)NCCC=CC[N+](C)(C)C.C=C(C)C(=O)NCCC=CC[N+](C)(C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C12H22N2O.H2O4S/c2*1-11(2)12(15)13-9-7-6-8-10-14(3,4)5;1-5(2,3)4/h2*6,8H,1,7,9-10H2,2-5H3;(H2,1,2,3,4)
InChIKeyQVXUJUMCPOJGJN-UHFFFAOYSA-N
MW518.72 g/mol
LogP1.32
Rot. Bonds12

About bis(trimethyl-[5-(2-methylprop-2-enoylamino)pent-2-enyl]azanium);sulfate

bis(trimethyl-[5-(2-methylprop-2-enoylamino)pent-2-enyl]azanium);sulfate (PubChem CID 175311291) has the molecular formula C24H46N4O6S and a molecular weight of 518.72 g/mol. Its IUPAC name is bis(trimethyl-[5-(2-methylprop-2-enoylamino)pent-2-enyl]azanium);sulfate.

Molecular Properties

Compound Namebis(trimethyl-[5-(2-methylprop-2-enoylamino)pent-2-enyl]azanium);sulfate
PubChem CID175311291
Molecular FormulaC24H46N4O6S
Molecular Weight518.72 g/mol
Exact Mass518.31
IUPAC Namebis(trimethyl-[5-(2-methylprop-2-enoylamino)pent-2-enyl]azanium);sulfate
SMILESC=C(C)C(=O)NCCC=CC[N+](C)(C)C.C=C(C)C(=O)NCCC=CC[N+](C)(C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C12H22N2O.H2O4S/c2*1-11(2)12(15)13-9-7-6-8-10-14(3,4)5;1-5(2,3)4/h2*6,8H,1,7,9-10H2,2-5H3;(H2,1,2,3,4)
InChIKeyQVXUJUMCPOJGJN-UHFFFAOYSA-N
XLogP1.32
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.72
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

hydrogen sulfate;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
CID 118388929
bis(triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium);sulfate
CID 139839973
trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;hydroiodide
CID 118388931
2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate
CID 118856655
trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 177404233
N-but-3-enyl-2-methylprop-2-enamide;urea
CID 87079419
8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate
CID 122622583
N,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide
CID 87182014
azanium;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;dichloride
CID 172822274
2-methyl-N-propylprop-2-enamide;hydrobromide
CID 172725706
2-methyl-N-propylprop-2-enamide;hydrochloride
CID 87485783
3-(2-methylprop-2-enoylamino)prop-1-ene-1-sulfonic acid
CID 173290774

Frequently Asked Questions

What is the IUPAC name of bis(trimethyl-[5-(2-methylprop-2-enoylamino)pent-2-enyl]azanium);sulfate?
The IUPAC name of bis(trimethyl-[5-(2-methylprop-2-enoylamino)pent-2-enyl]azanium);sulfate (CID 175311291) is bis(trimethyl-[5-(2-methylprop-2-enoylamino)pent-2-enyl]azanium);sulfate.
What is the SMILES notation for bis(trimethyl-[5-(2-methylprop-2-enoylamino)pent-2-enyl]azanium);sulfate?
The canonical SMILES for bis(trimethyl-[5-(2-methylprop-2-enoylamino)pent-2-enyl]azanium);sulfate is C=C(C)C(=O)NCCC=CC[N+](C)(C)C.C=C(C)C(=O)NCCC=CC[N+](C)(C)C.O=S(=O)([O-])[O-].
What is the InChIKey of bis(trimethyl-[5-(2-methylprop-2-enoylamino)pent-2-enyl]azanium);sulfate?
The InChIKey is QVXUJUMCPOJGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H22N2O.H2O4S/c2*1-11(2)12(15)13-9-7-6-8-10-14(3,4)5;1-5(2,3)4/h2*6,8H,1,7,9-10H2,2-5H3;(H2,1,2,3,4).
What are the key properties of bis(trimethyl-[5-(2-methylprop-2-enoylamino)pent-2-enyl]azanium);sulfate?
bis(trimethyl-[5-(2-methylprop-2-enoylamino)pent-2-enyl]azanium);sulfate has a molecular weight of 518.72 g/mol, XLogP of 1.32, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trimethyl-[5-(2-methylprop-2-enoylamino)pent-2-enyl]azanium);sulfate is sourced from PubChem (CID 175311291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).