azane;ethene;methyl hydrogen sulfate

C13H51N5O20S5 — CID 175445348

IUPACazane;ethene;methyl hydrogen sulfate
SMILESC=C.C=C.C=C.C=C.COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.N.N.N.N.N
InChIInChI=1S/4C2H4.5CH4O4S.5H3N/c4*1-2;5*1-5-6(2,3)4;;;;;/h4*1-2H2;5*1H3,(H,2,3,4);5*1H3
InChIKeyBDPKJCHPDBUAEW-UHFFFAOYSA-N
MW757.90 g/mol
LogP1.20
Rot. Bonds5

About azane;ethene;methyl hydrogen sulfate

azane;ethene;methyl hydrogen sulfate (PubChem CID 175445348) has the molecular formula C13H51N5O20S5 and a molecular weight of 757.90 g/mol. Its IUPAC name is azane;ethene;methyl hydrogen sulfate.

Molecular Properties

Compound Nameazane;ethene;methyl hydrogen sulfate
PubChem CID175445348
Molecular FormulaC13H51N5O20S5
Molecular Weight757.90 g/mol
Exact Mass757.17
IUPAC Nameazane;ethene;methyl hydrogen sulfate
SMILESC=C.C=C.C=C.C=C.COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.N.N.N.N.N
InChIInChI=1S/4C2H4.5CH4O4S.5H3N/c4*1-2;5*1-5-6(2,3)4;;;;;/h4*1-2H2;5*1H3,(H,2,3,4);5*1H3
InChIKeyBDPKJCHPDBUAEW-UHFFFAOYSA-N
XLogP1.20
TPSA493.00 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.90
LogP ≤ 51.20
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl hydrogen sulfate;hydrobromide
CID 87338714
copper;methyl hydrogen sulfate
CID 175275891
methyl hydrogen sulfate;oxalic acid
CID 88784416
methyl hydrogen sulfate;oxalonitrile
CID 161128067
ethane-1,2-diol;ethene;ethoxyethane;methyl hydrogen sulfate
CID 173151117
N-ethylethanamine;methyl hydrogen sulfate
CID 88690329
dimethyl ethene-1,1-disulfonate
CID 86049791
methyl hydrogen sulfate;2,2,2-trifluoroacetic acid
CID 172730808
azane;hydroxy hydrogen sulfate;2-methylprop-1-ene
CID 174737556
(hydroxysulfonimidoyl)oxymethane
CID 58683502
ethene;sulfuric acid
CID 88750210
methyl hydrogen sulfate;pyrimidine
CID 173117668

Frequently Asked Questions

What is the IUPAC name of azane;ethene;methyl hydrogen sulfate?
The IUPAC name of azane;ethene;methyl hydrogen sulfate (CID 175445348) is azane;ethene;methyl hydrogen sulfate.
What is the SMILES notation for azane;ethene;methyl hydrogen sulfate?
The canonical SMILES for azane;ethene;methyl hydrogen sulfate is C=C.C=C.C=C.C=C.COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.N.N.N.N.N.
What is the InChIKey of azane;ethene;methyl hydrogen sulfate?
The InChIKey is BDPKJCHPDBUAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/4C2H4.5CH4O4S.5H3N/c4*1-2;5*1-5-6(2,3)4;;;;;/h4*1-2H2;5*1H3,(H,2,3,4);5*1H3.
What are the key properties of azane;ethene;methyl hydrogen sulfate?
azane;ethene;methyl hydrogen sulfate has a molecular weight of 757.90 g/mol, XLogP of 1.20, 5 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethene;methyl hydrogen sulfate is sourced from PubChem (CID 175445348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).