disodium;(7-azaniumylidene-1,7-dimethoxyheptylidene)azanium;1-[9-[(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)amino]-9-oxononanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate;dichloride

C26H41Cl2N5Na2O15S2 — CID 159122710

IUPACdisodium;(7-azaniumylidene-1,7-dimethoxyheptylidene)azanium;1-[9-[(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)amino]-9-oxononanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate;dichloride
SMILESCOC(=[NH2+])CCCCCC(=[NH2+])OC.O=C(CCCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O)NN1C(=O)CC(SOO[O-])C1=O.[Cl-].[Cl-].[Na+].[Na+]
InChIInChI=1S/C17H23N3O13S2.C9H18N2O2.2ClH.2Na/c21-12(18-19-13(22)8-10(16(19)25)34-33-32-27)6-4-2-1-3-5-7-15(24)31-20-14(23)9-11(17(20)26)35(28,29)30;1-12-8(10)6-4-3-5-7-9(11)13-2;;;;/h10-11,27H,1-9H2,(H,18,21)(H,28,29,30);10-11H,3-7H2,1-2H3;2*1H;;/q;;;;2*+1/p-2
InChIKeyHIFLOSINFVSHNL-UHFFFAOYSA-L
MW844.65 g/mol
LogP-15.56
Rot. Bonds20

About disodium;(7-azaniumylidene-1,7-dimethoxyheptylidene)azanium;1-[9-[(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)amino]-9-oxononanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate;dichloride

disodium;(7-azaniumylidene-1,7-dimethoxyheptylidene)azanium;1-[9-[(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)amino]-9-oxononanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate;dichloride (PubChem CID 159122710) has the molecular formula C26H41Cl2N5Na2O15S2 and a molecular weight of 844.65 g/mol. Its IUPAC name is disodium;(7-azaniumylidene-1,7-dimethoxyheptylidene)azanium;1-[9-[(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)amino]-9-oxononanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate;dichloride.

Molecular Properties

Compound Namedisodium;(7-azaniumylidene-1,7-dimethoxyheptylidene)azanium;1-[9-[(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)amino]-9-oxononanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate;dichloride
PubChem CID159122710
Molecular FormulaC26H41Cl2N5Na2O15S2
Molecular Weight844.65 g/mol
Exact Mass843.12
IUPAC Namedisodium;(7-azaniumylidene-1,7-dimethoxyheptylidene)azanium;1-[9-[(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)amino]-9-oxononanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate;dichloride
SMILESCOC(=[NH2+])CCCCCC(=[NH2+])OC.O=C(CCCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O)NN1C(=O)CC(SOO[O-])C1=O.[Cl-].[Cl-].[Na+].[Na+]
InChIInChI=1S/C17H23N3O13S2.C9H18N2O2.2ClH.2Na/c21-12(18-19-13(22)8-10(16(19)25)34-33-32-27)6-4-2-1-3-5-7-15(24)31-20-14(23)9-11(17(20)26)35(28,29)30;1-12-8(10)6-4-3-5-7-9(11)13-2;;;;/h10-11,27H,1-9H2,(H,18,21)(H,28,29,30);10-11H,3-7H2,1-2H3;2*1H;;/q;;;;2*+1/p-2
InChIKeyHIFLOSINFVSHNL-UHFFFAOYSA-L
XLogP-15.56
TPSA298.52 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.65
LogP ≤ 5-15.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze disodium;(7-azaniumylidene-1,7-dimethoxyheptylidene)azanium;1-[9-[(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)amino]-9-oxononanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate;dichloride 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

disodium;1-[4-[2-[4-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate
CID 20695362
sodium 1-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate
CID 53442213
1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 58592352
2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate
CID 23591794
sodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate
CID 102472680
sodium 1-[6-[6-[5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 24899065
sodium 2,5-dioxo-1-[6-oxo-6-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]hexanoyl]oxypyrrolidine-3-sulfonate
CID 23669820
2,5-dioxo-1-[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]oxypyrrolidine-3-sulfonate
CID 58066964
sodium 2,5-dioxo-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]pyrrolidine-3-sulfonate
CID 23700297
CID 171042206
CID 171042206
sodium 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyloxy)-2,5-dioxopyrrolidine-3-sulfonate
CID 23687360
1-[4-[2-[4-[2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 20695363

Frequently Asked Questions

What is the IUPAC name of disodium;(7-azaniumylidene-1,7-dimethoxyheptylidene)azanium;1-[9-[(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)amino]-9-oxononanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate;dichloride?
The IUPAC name of disodium;(7-azaniumylidene-1,7-dimethoxyheptylidene)azanium;1-[9-[(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)amino]-9-oxononanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate;dichloride (CID 159122710) is disodium;(7-azaniumylidene-1,7-dimethoxyheptylidene)azanium;1-[9-[(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)amino]-9-oxononanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate;dichloride.
What is the SMILES notation for disodium;(7-azaniumylidene-1,7-dimethoxyheptylidene)azanium;1-[9-[(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)amino]-9-oxononanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate;dichloride?
The canonical SMILES for disodium;(7-azaniumylidene-1,7-dimethoxyheptylidene)azanium;1-[9-[(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)amino]-9-oxononanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate;dichloride is COC(=[NH2+])CCCCCC(=[NH2+])OC.O=C(CCCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O)NN1C(=O)CC(SOO[O-])C1=O.[Cl-].[Cl-].[Na+].[Na+].
What is the InChIKey of disodium;(7-azaniumylidene-1,7-dimethoxyheptylidene)azanium;1-[9-[(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)amino]-9-oxononanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate;dichloride?
The InChIKey is HIFLOSINFVSHNL-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H23N3O13S2.C9H18N2O2.2ClH.2Na/c21-12(18-19-13(22)8-10(16(19)25)34-33-32-27)6-4-2-1-3-5-7-15(24)31-20-14(23)9-11(17(20)26)35(28,29)30;1-12-8(10)6-4-3-5-7-9(11)13-2;;;;/h10-11,27H,1-9H2,(H,18,21)(H,28,29,30);10-11H,3-7H2,1-2H3;2*1H;;/q;;;;2*+1/p-2.
What are the key properties of disodium;(7-azaniumylidene-1,7-dimethoxyheptylidene)azanium;1-[9-[(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)amino]-9-oxononanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate;dichloride?
disodium;(7-azaniumylidene-1,7-dimethoxyheptylidene)azanium;1-[9-[(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)amino]-9-oxononanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate;dichloride has a molecular weight of 844.65 g/mol, XLogP of -15.56, 20 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(7-azaniumylidene-1,7-dimethoxyheptylidene)azanium;1-[9-[(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)amino]-9-oxononanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate;dichloride is sourced from PubChem (CID 159122710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).