bis((3-chloro-2-hydroxypropyl)-methyl-bis(prop-2-enyl)azanium);sulfate

C20H38Cl2N2O6S — CID 139996771

IUPACbis((3-chloro-2-hydroxypropyl)-methyl-bis(prop-2-enyl)azanium);sulfate
SMILESC=CC[N+](C)(CC=C)CC(O)CCl.C=CC[N+](C)(CC=C)CC(O)CCl.O=S(=O)([O-])[O-]
InChIInChI=1S/2C10H19ClNO.H2O4S/c2*1-4-6-12(3,7-5-2)9-10(13)8-11;1-5(2,3)4/h2*4-5,10,13H,1-2,6-9H2,3H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyRATHYRZDLBVAKY-UHFFFAOYSA-L
MW505.51 g/mol
LogP1.47
Rot. Bonds14

About bis((3-chloro-2-hydroxypropyl)-methyl-bis(prop-2-enyl)azanium);sulfate

bis((3-chloro-2-hydroxypropyl)-methyl-bis(prop-2-enyl)azanium);sulfate (PubChem CID 139996771) has the molecular formula C20H38Cl2N2O6S and a molecular weight of 505.51 g/mol. Its IUPAC name is bis((3-chloro-2-hydroxypropyl)-methyl-bis(prop-2-enyl)azanium);sulfate.

Molecular Properties

Compound Namebis((3-chloro-2-hydroxypropyl)-methyl-bis(prop-2-enyl)azanium);sulfate
PubChem CID139996771
Molecular FormulaC20H38Cl2N2O6S
Molecular Weight505.51 g/mol
Exact Mass504.18
IUPAC Namebis((3-chloro-2-hydroxypropyl)-methyl-bis(prop-2-enyl)azanium);sulfate
SMILESC=CC[N+](C)(CC=C)CC(O)CCl.C=CC[N+](C)(CC=C)CC(O)CCl.O=S(=O)([O-])[O-]
InChIInChI=1S/2C10H19ClNO.H2O4S/c2*1-4-6-12(3,7-5-2)9-10(13)8-11;1-5(2,3)4/h2*4-5,10,13H,1-2,6-9H2,3H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyRATHYRZDLBVAKY-UHFFFAOYSA-L
XLogP1.47
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((3-chloro-2-hydroxypropyl)-methyl-bis(prop-2-enyl)azanium);sulfate?
The IUPAC name of bis((3-chloro-2-hydroxypropyl)-methyl-bis(prop-2-enyl)azanium);sulfate (CID 139996771) is bis((3-chloro-2-hydroxypropyl)-methyl-bis(prop-2-enyl)azanium);sulfate.
What is the SMILES notation for bis((3-chloro-2-hydroxypropyl)-methyl-bis(prop-2-enyl)azanium);sulfate?
The canonical SMILES for bis((3-chloro-2-hydroxypropyl)-methyl-bis(prop-2-enyl)azanium);sulfate is C=CC[N+](C)(CC=C)CC(O)CCl.C=CC[N+](C)(CC=C)CC(O)CCl.O=S(=O)([O-])[O-].
What is the InChIKey of bis((3-chloro-2-hydroxypropyl)-methyl-bis(prop-2-enyl)azanium);sulfate?
The InChIKey is RATHYRZDLBVAKY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H19ClNO.H2O4S/c2*1-4-6-12(3,7-5-2)9-10(13)8-11;1-5(2,3)4/h2*4-5,10,13H,1-2,6-9H2,3H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis((3-chloro-2-hydroxypropyl)-methyl-bis(prop-2-enyl)azanium);sulfate?
bis((3-chloro-2-hydroxypropyl)-methyl-bis(prop-2-enyl)azanium);sulfate has a molecular weight of 505.51 g/mol, XLogP of 1.47, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3-chloro-2-hydroxypropyl)-methyl-bis(prop-2-enyl)azanium);sulfate is sourced from PubChem (CID 139996771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).