diethyl-(4-hydroxy-4,4-diphosphonobutyl)-(sulfanylmethyl)azanium chloride

C9H24ClNO7P2S — CID 159749652

IUPACdiethyl-(4-hydroxy-4,4-diphosphonobutyl)-(sulfanylmethyl)azanium chloride
SMILESCC[N+](CC)(CS)CCCC(O)(P(=O)(O)O)P(=O)(O)O.[Cl-]
InChIInChI=1S/C9H23NO7P2S.ClH/c1-3-10(4-2,8-20)7-5-6-9(11,18(12,13)14)19(15,16)17;/h11H,3-8H2,1-2H3,(H4-,12,13,14,15,16,17,20);1H
InChIKeyNDMIVICGHNZFCS-UHFFFAOYSA-N
MW387.76 g/mol
LogP-2.48
Rot. Bonds9

About diethyl-(4-hydroxy-4,4-diphosphonobutyl)-(sulfanylmethyl)azanium chloride

diethyl-(4-hydroxy-4,4-diphosphonobutyl)-(sulfanylmethyl)azanium chloride (PubChem CID 159749652) has the molecular formula C9H24ClNO7P2S and a molecular weight of 387.76 g/mol. Its IUPAC name is diethyl-(4-hydroxy-4,4-diphosphonobutyl)-(sulfanylmethyl)azanium chloride.

Molecular Properties

Compound Namediethyl-(4-hydroxy-4,4-diphosphonobutyl)-(sulfanylmethyl)azanium chloride
PubChem CID159749652
Molecular FormulaC9H24ClNO7P2S
Molecular Weight387.76 g/mol
Exact Mass387.04
IUPAC Namediethyl-(4-hydroxy-4,4-diphosphonobutyl)-(sulfanylmethyl)azanium chloride
SMILESCC[N+](CC)(CS)CCCC(O)(P(=O)(O)O)P(=O)(O)O.[Cl-]
InChIInChI=1S/C9H23NO7P2S.ClH/c1-3-10(4-2,8-20)7-5-6-9(11,18(12,13)14)19(15,16)17;/h11H,3-8H2,1-2H3,(H4-,12,13,14,15,16,17,20);1H
InChIKeyNDMIVICGHNZFCS-UHFFFAOYSA-N
XLogP-2.48
TPSA135.29 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.76
LogP ≤ 5-2.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze diethyl-(4-hydroxy-4,4-diphosphonobutyl)-(sulfanylmethyl)azanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-hydroxy-4,4-diphosphonobutyl)-dimethyl-(sulfanylmethyl)azanium
CID 54473860
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
(10-hydroxy-10,10-diphosphonodecyl)-trimethylazanium
CID 157356685
(1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid
CID 146589445
tetrasodium;hydride;tetrakis((1-hydroxy-1-phosphonononyl)phosphonic acid)
CID 173412899
[1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid
CID 22164393
calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 173126792
disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 172998840
phosphoric acid;triethyl(pentyl)azanium
CID 87212013
5-hydroxy-5,5-diphosphonopentane-1-sulfonic acid
CID 19091195
sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate
CID 173035382
dodecyl(triethyl)azanium;phosphoric acid
CID 87142595

Frequently Asked Questions

What is the IUPAC name of diethyl-(4-hydroxy-4,4-diphosphonobutyl)-(sulfanylmethyl)azanium chloride?
The IUPAC name of diethyl-(4-hydroxy-4,4-diphosphonobutyl)-(sulfanylmethyl)azanium chloride (CID 159749652) is diethyl-(4-hydroxy-4,4-diphosphonobutyl)-(sulfanylmethyl)azanium chloride.
What is the SMILES notation for diethyl-(4-hydroxy-4,4-diphosphonobutyl)-(sulfanylmethyl)azanium chloride?
The canonical SMILES for diethyl-(4-hydroxy-4,4-diphosphonobutyl)-(sulfanylmethyl)azanium chloride is CC[N+](CC)(CS)CCCC(O)(P(=O)(O)O)P(=O)(O)O.[Cl-].
What is the InChIKey of diethyl-(4-hydroxy-4,4-diphosphonobutyl)-(sulfanylmethyl)azanium chloride?
The InChIKey is NDMIVICGHNZFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H23NO7P2S.ClH/c1-3-10(4-2,8-20)7-5-6-9(11,18(12,13)14)19(15,16)17;/h11H,3-8H2,1-2H3,(H4-,12,13,14,15,16,17,20);1H.
What are the key properties of diethyl-(4-hydroxy-4,4-diphosphonobutyl)-(sulfanylmethyl)azanium chloride?
diethyl-(4-hydroxy-4,4-diphosphonobutyl)-(sulfanylmethyl)azanium chloride has a molecular weight of 387.76 g/mol, XLogP of -2.48, 9 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(4-hydroxy-4,4-diphosphonobutyl)-(sulfanylmethyl)azanium chloride is sourced from PubChem (CID 159749652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).