bis(2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium);sulfate

C26H56N6O6S — CID 87689715

IUPACbis(2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium);sulfate
SMILESC=CCNC(C)[N+](C)(CCO)C(C)NCC=C.C=CCNC(C)[N+](C)(CCO)C(C)NCC=C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C13H28N3O.H2O4S/c2*1-6-8-14-12(3)16(5,10-11-17)13(4)15-9-7-2;1-5(2,3)4/h2*6-7,12-15,17H,1-2,8-11H2,3-5H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyYFTGJIYWPNJWMM-UHFFFAOYSA-L
MW580.84 g/mol
LogP-0.00
Rot. Bonds20

About bis(2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium);sulfate

bis(2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium);sulfate (PubChem CID 87689715) has the molecular formula C26H56N6O6S and a molecular weight of 580.84 g/mol. Its IUPAC name is bis(2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium);sulfate.

Molecular Properties

Compound Namebis(2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium);sulfate
PubChem CID87689715
Molecular FormulaC26H56N6O6S
Molecular Weight580.84 g/mol
Exact Mass580.40
IUPAC Namebis(2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium);sulfate
SMILESC=CCNC(C)[N+](C)(CCO)C(C)NCC=C.C=CCNC(C)[N+](C)(CCO)C(C)NCC=C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C13H28N3O.H2O4S/c2*1-6-8-14-12(3)16(5,10-11-17)13(4)15-9-7-2;1-5(2,3)4/h2*6-7,12-15,17H,1-2,8-11H2,3-5H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyYFTGJIYWPNJWMM-UHFFFAOYSA-L
XLogP-0.00
TPSA168.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.84
LogP ≤ 5-0.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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(2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium);sulfate?
The IUPAC name of bis(2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium);sulfate (CID 87689715) is bis(2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium);sulfate.
What is the SMILES notation for bis(2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium);sulfate?
The canonical SMILES for bis(2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium);sulfate is C=CCNC(C)[N+](C)(CCO)C(C)NCC=C.C=CCNC(C)[N+](C)(CCO)C(C)NCC=C.O=S(=O)([O-])[O-].
What is the InChIKey of bis(2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium);sulfate?
The InChIKey is YFTGJIYWPNJWMM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H28N3O.H2O4S/c2*1-6-8-14-12(3)16(5,10-11-17)13(4)15-9-7-2;1-5(2,3)4/h2*6-7,12-15,17H,1-2,8-11H2,3-5H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium);sulfate?
bis(2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium);sulfate has a molecular weight of 580.84 g/mol, XLogP of -0.00, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl-methyl-bis[1-(prop-2-enylamino)ethyl]azanium);sulfate is sourced from PubChem (CID 87689715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).