guanidine;bis(2-hydroxyethyl(trimethyl)azanium);chloride;sulfamate

C11H35ClN6O5S — CID 175577109

IUPACguanidine;bis(2-hydroxyethyl(trimethyl)azanium);chloride;sulfamate
SMILESC[N+](C)(C)CCO.C[N+](C)(C)CCO.NS(=O)(=O)[O-].[Cl-].[H]N=C(N)N
InChIInChI=1S/2C5H14NO.CH5N3.ClH.H3NO3S/c2*1-6(2,3)4-5-7;2-1(3)4;;1-5(2,3)4/h2*7H,4-5H2,1-3H3;(H5,2,3,4);1H;(H3,1,2,3,4)/q2*+1;;;/p-2
InChIKeyKJQPWPKGEQTOGP-UHFFFAOYSA-L
MW398.96 g/mol
LogP-6.38
Rot. Bonds4

About guanidine;bis(2-hydroxyethyl(trimethyl)azanium);chloride;sulfamate

guanidine;bis(2-hydroxyethyl(trimethyl)azanium);chloride;sulfamate (PubChem CID 175577109) has the molecular formula C11H35ClN6O5S and a molecular weight of 398.96 g/mol. Its IUPAC name is guanidine;bis(2-hydroxyethyl(trimethyl)azanium);chloride;sulfamate.

Molecular Properties

Compound Nameguanidine;bis(2-hydroxyethyl(trimethyl)azanium);chloride;sulfamate
PubChem CID175577109
Molecular FormulaC11H35ClN6O5S
Molecular Weight398.96 g/mol
Exact Mass398.21
IUPAC Nameguanidine;bis(2-hydroxyethyl(trimethyl)azanium);chloride;sulfamate
SMILESC[N+](C)(C)CCO.C[N+](C)(C)CCO.NS(=O)(=O)[O-].[Cl-].[H]N=C(N)N
InChIInChI=1S/2C5H14NO.CH5N3.ClH.H3NO3S/c2*1-6(2,3)4-5-7;2-1(3)4;;1-5(2,3)4/h2*7H,4-5H2,1-3H3;(H5,2,3,4);1H;(H3,1,2,3,4)/q2*+1;;;/p-2
InChIKeyKJQPWPKGEQTOGP-UHFFFAOYSA-L
XLogP-6.38
TPSA199.57 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.96
LogP ≤ 5-6.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

bis(2-hydroxyethyl(trimethyl)azanium);sulfonatooxy sulfate
CID 87575091
2-hydroxyethyl(trimethyl)azanium;hydroxylamine
CID 86628599
2-hydroxyethyl(trimethyl)azanium;carbamate;dihydrochloride
CID 23615624
2-hydroxyethyl(trimethyl)azanium;urea;hydroxide
CID 175396514
2-hydroxyethyl(trimethyl)azanium;molecular oxygen
CID 87859014
2-hydroxyethyl(trimethyl)azanium;λ2-plumbane;chloride
CID 174998407
tetrakis(2-hydroxyethyl(trimethyl)azanium);chloride;phosphate
CID 57350182
bis(2-hydroxyethyl(trimethyl)azanium);carbonate
CID 11701720
barium(2+);2-hydroxyethyl(trimethyl)azanium
CID 88662937
deuteride;tetrakis(2-hydroxyethyl(trimethyl)azanium)
CID 141334455
selanium 2-hydroxyethyl(trimethyl)azanium
CID 57348093
copper 2-hydroxyethyl(trimethyl)azanium
CID 89239745

Frequently Asked Questions

What is the IUPAC name of guanidine;bis(2-hydroxyethyl(trimethyl)azanium);chloride;sulfamate?
The IUPAC name of guanidine;bis(2-hydroxyethyl(trimethyl)azanium);chloride;sulfamate (CID 175577109) is guanidine;bis(2-hydroxyethyl(trimethyl)azanium);chloride;sulfamate.
What is the SMILES notation for guanidine;bis(2-hydroxyethyl(trimethyl)azanium);chloride;sulfamate?
The canonical SMILES for guanidine;bis(2-hydroxyethyl(trimethyl)azanium);chloride;sulfamate is C[N+](C)(C)CCO.C[N+](C)(C)CCO.NS(=O)(=O)[O-].[Cl-].[H]N=C(N)N.
What is the InChIKey of guanidine;bis(2-hydroxyethyl(trimethyl)azanium);chloride;sulfamate?
The InChIKey is KJQPWPKGEQTOGP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H14NO.CH5N3.ClH.H3NO3S/c2*1-6(2,3)4-5-7;2-1(3)4;;1-5(2,3)4/h2*7H,4-5H2,1-3H3;(H5,2,3,4);1H;(H3,1,2,3,4)/q2*+1;;;/p-2.
What are the key properties of guanidine;bis(2-hydroxyethyl(trimethyl)azanium);chloride;sulfamate?
guanidine;bis(2-hydroxyethyl(trimethyl)azanium);chloride;sulfamate has a molecular weight of 398.96 g/mol, XLogP of -6.38, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for guanidine;bis(2-hydroxyethyl(trimethyl)azanium);chloride;sulfamate is sourced from PubChem (CID 175577109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).