octaazanium bis([phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl(phosphonomethyl)amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]methylphosphonic acid)

C36H112N20O48P16-16 — CID 90477617

IUPACoctaazanium bis([phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl(phosphonomethyl)amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]methylphosphonic acid)
SMILESO=P([O-])([O-])CN(CCN(CCN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-])CP(=O)([O-])[O-])CCN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-].O=P([O-])([O-])CN(CCN(CCN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-])CP(=O)([O-])[O-])CCN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/2C18H52N6O24P8.8H3N/c2*25-49(26,27)11-19(3-5-21(13-51(31,32)33)7-9-23(15-53(37,38)39)16-54(40,41)42)1-2-20(12-50(28,29)30)4-6-22(14-52(34,35)36)8-10-24(17-55(43,44)45)18-56(46,47)48;;;;;;;;/h2*1-18H2,(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)(H2,40,41,42)(H2,43,44,45)(H2,46,47,48);8*1H3/p-16
InChIKeyANAXHSMKSRDGFQ-UHFFFAOYSA-A
MW2088.97 g/mol
LogP-20.40
Rot. Bonds62

About octaazanium bis([phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl(phosphonomethyl)amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]methylphosphonic acid)

octaazanium bis([phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl(phosphonomethyl)amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]methylphosphonic acid) (PubChem CID 90477617) has the molecular formula C36H112N20O48P16-16 and a molecular weight of 2088.97 g/mol. Its IUPAC name is octaazanium bis([phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl(phosphonomethyl)amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]methylphosphonic acid).

Molecular Properties

Compound Nameoctaazanium bis([phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl(phosphonomethyl)amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]methylphosphonic acid)
PubChem CID90477617
Molecular FormulaC36H112N20O48P16-16
Molecular Weight2088.97 g/mol
Exact Mass2088.28
IUPAC Nameoctaazanium bis([phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl(phosphonomethyl)amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]methylphosphonic acid)
SMILESO=P([O-])([O-])CN(CCN(CCN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-])CP(=O)([O-])[O-])CCN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-].O=P([O-])([O-])CN(CCN(CCN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-])CP(=O)([O-])[O-])CCN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/2C18H52N6O24P8.8H3N/c2*25-49(26,27)11-19(3-5-21(13-51(31,32)33)7-9-23(15-53(37,38)39)16-54(40,41)42)1-2-20(12-50(28,29)30)4-6-22(14-52(34,35)36)8-10-24(17-55(43,44)45)18-56(46,47)48;;;;;;;;/h2*1-18H2,(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)(H2,40,41,42)(H2,43,44,45)(H2,46,47,48);8*1H3/p-16
InChIKeyANAXHSMKSRDGFQ-UHFFFAOYSA-A
XLogP-20.40
TPSA1319.28 Ų
H-Bond Donors16
H-Bond Acceptors52
Rotatable Bonds62
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002088.97
LogP ≤ 5-20.40
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

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

Analyze octaazanium bis([phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl(phosphonomethyl)amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]methylphosphonic acid) with MolForge

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Related Compounds

decasodium;[bis[2-[bis(phosphonatomethyl)amino]ethyl]amino]methylphosphonic acid
CID 20849339
octaazanium;N,N'-bis[2-[bis(phosphonatomethyl)amino]ethyl]-N,N'-bis(phosphonatomethyl)ethane-1,2-diamine
CID 139596350
heptaazanium;N-[2-[bis(phosphonatomethyl)amino]ethyl]-N,N',N'-tris(phosphonatomethyl)ethane-1,2-diamine
CID 139598087
tripotassium;[2-[bis(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]methyl-hydroxyphosphinate
CID 170846888
undecaazanium;N,N'-bis[2-[bis(phosphonatomethyl)amino]ethyl]-N,N'-bis(phosphonatomethyl)ethane-1,2-diamine;hydron
CID 56841295
[2-[bis(phosphonomethyl)amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 10351468
potassium [bis[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 119057732
potassium [2-[bis(phosphonomethyl)amino]ethyl-[2-[2-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 119057739
[2-[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 131954736
octasodium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N-[2-[2-[bis(phosphonatomethyl)amino]ethyl-(phosphonatomethyl)amino]ethyl]-N,N'-bis(phosphonatomethyl)ethane-1,2-diamine
CID 139597076
CID 131887973
CID 131887973
2-[2-[2-[carboxylatomethyl(phosphonatomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]acetate;bis(gadolinium(3+))
CID 87990966

Frequently Asked Questions

What is the IUPAC name of octaazanium bis([phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl(phosphonomethyl)amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]methylphosphonic acid)?
The IUPAC name of octaazanium bis([phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl(phosphonomethyl)amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]methylphosphonic acid) (CID 90477617) is octaazanium bis([phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl(phosphonomethyl)amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]methylphosphonic acid).
What is the SMILES notation for octaazanium bis([phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl(phosphonomethyl)amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]methylphosphonic acid)?
The canonical SMILES for octaazanium bis([phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl(phosphonomethyl)amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]methylphosphonic acid) is O=P([O-])([O-])CN(CCN(CCN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-])CP(=O)([O-])[O-])CCN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-].O=P([O-])([O-])CN(CCN(CCN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-])CP(=O)([O-])[O-])CCN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].
What is the InChIKey of octaazanium bis([phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl(phosphonomethyl)amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]methylphosphonic acid)?
The InChIKey is ANAXHSMKSRDGFQ-UHFFFAOYSA-A. The full InChI is InChI=1S/2C18H52N6O24P8.8H3N/c2*25-49(26,27)11-19(3-5-21(13-51(31,32)33)7-9-23(15-53(37,38)39)16-54(40,41)42)1-2-20(12-50(28,29)30)4-6-22(14-52(34,35)36)8-10-24(17-55(43,44)45)18-56(46,47)48;;;;;;;;/h2*1-18H2,(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)(H2,40,41,42)(H2,43,44,45)(H2,46,47,48);8*1H3/p-16.
What are the key properties of octaazanium bis([phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl(phosphonomethyl)amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]methylphosphonic acid)?
octaazanium bis([phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl(phosphonomethyl)amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]methylphosphonic acid) has a molecular weight of 2088.97 g/mol, XLogP of -20.40, 62 rotatable bonds, 16 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for octaazanium bis([phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl(phosphonomethyl)amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]methylphosphonic acid) is sourced from PubChem (CID 90477617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).