hexapotassium;[[6-[bis(diphosphonomethyl)amino]hexyl-(diphosphonatomethyl)amino]-phosphonatomethyl]phosphonic acid

C10H26K6N2O24P8 — CID 173007811

IUPAChexapotassium;[[6-[bis(diphosphonomethyl)amino]hexyl-(diphosphonatomethyl)amino]-phosphonatomethyl]phosphonic acid
SMILESO=P([O-])([O-])C(N(CCCCCCN(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O)C(P(=O)([O-])[O-])P(=O)(O)O)P(=O)([O-])[O-].[K+].[K+].[K+].[K+].[K+].[K+]
InChIInChI=1S/C10H32N2O24P8.6K/c13-37(14,15)7(38(16,17)18)11(8(39(19,20)21)40(22,23)24)5-3-1-2-4-6-12(9(41(25,26)27)42(28,29)30)10(43(31,32)33)44(34,35)36;;;;;;/h7-10H,1-6H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36);;;;;;/q;6*+1/p-6
InChIKeyKMDFZHWOQVDOPM-UHFFFAOYSA-H
MW1040.69 g/mol
LogP-24.06
Rot. Bonds19

About hexapotassium;[[6-[bis(diphosphonomethyl)amino]hexyl-(diphosphonatomethyl)amino]-phosphonatomethyl]phosphonic acid

hexapotassium;[[6-[bis(diphosphonomethyl)amino]hexyl-(diphosphonatomethyl)amino]-phosphonatomethyl]phosphonic acid (PubChem CID 173007811) has the molecular formula C10H26K6N2O24P8 and a molecular weight of 1040.69 g/mol. Its IUPAC name is hexapotassium;[[6-[bis(diphosphonomethyl)amino]hexyl-(diphosphonatomethyl)amino]-phosphonatomethyl]phosphonic acid.

Molecular Properties

Compound Namehexapotassium;[[6-[bis(diphosphonomethyl)amino]hexyl-(diphosphonatomethyl)amino]-phosphonatomethyl]phosphonic acid
PubChem CID173007811
Molecular FormulaC10H26K6N2O24P8
Molecular Weight1040.69 g/mol
Exact Mass1039.66
IUPAC Namehexapotassium;[[6-[bis(diphosphonomethyl)amino]hexyl-(diphosphonatomethyl)amino]-phosphonatomethyl]phosphonic acid
SMILESO=P([O-])([O-])C(N(CCCCCCN(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O)C(P(=O)([O-])[O-])P(=O)(O)O)P(=O)([O-])[O-].[K+].[K+].[K+].[K+].[K+].[K+]
InChIInChI=1S/C10H32N2O24P8.6K/c13-37(14,15)7(38(16,17)18)11(8(39(19,20)21)40(22,23)24)5-3-1-2-4-6-12(9(41(25,26)27)42(28,29)30)10(43(31,32)33)44(34,35)36;;;;;;/h7-10H,1-6H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36);;;;;;/q;6*+1/p-6
InChIKeyKMDFZHWOQVDOPM-UHFFFAOYSA-H
XLogP-24.06
TPSA483.70 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.69
LogP ≤ 5-24.06
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[[diphosphonomethyl-[(Z)-octadec-9-enyl]amino]-phosphonomethyl]phosphonic acid
CID 88718653
[[3-[3-[bis(diphosphonomethyl)amino]propyl-(2-hydroxyethyl)amino]propyl-(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid
CID 88894656
3-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid
CID 88894644
3-[bis(diphosphonomethyl)amino]propanoic acid
CID 23451923
(2S)-2-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid
CID 88894629
dipotassium;[hydroxy(phosphonato)methyl]phosphonic acid
CID 155666645
[12-[bis(phosphonomethyl)amino]dodecyl-(phosphonomethyl)amino]methylphosphonic acid
CID 50906180
1-[1-hydroxyethyl(octyl)amino]ethanol;phosphoric acid
CID 88660637
azane;[6-[bis(phosphonomethyl)amino]hexyl-(phosphonomethyl)amino]methylphosphonic acid
CID 170845455
CID 170846760
CID 170846760
diazanium;potassium;phosphoric acid;phosphate
CID 172814489
dipotassium;trisodium;hydrogen phosphate;phosphate
CID 22665013

Frequently Asked Questions

What is the IUPAC name of hexapotassium;[[6-[bis(diphosphonomethyl)amino]hexyl-(diphosphonatomethyl)amino]-phosphonatomethyl]phosphonic acid?
The IUPAC name of hexapotassium;[[6-[bis(diphosphonomethyl)amino]hexyl-(diphosphonatomethyl)amino]-phosphonatomethyl]phosphonic acid (CID 173007811) is hexapotassium;[[6-[bis(diphosphonomethyl)amino]hexyl-(diphosphonatomethyl)amino]-phosphonatomethyl]phosphonic acid.
What is the SMILES notation for hexapotassium;[[6-[bis(diphosphonomethyl)amino]hexyl-(diphosphonatomethyl)amino]-phosphonatomethyl]phosphonic acid?
The canonical SMILES for hexapotassium;[[6-[bis(diphosphonomethyl)amino]hexyl-(diphosphonatomethyl)amino]-phosphonatomethyl]phosphonic acid is O=P([O-])([O-])C(N(CCCCCCN(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O)C(P(=O)([O-])[O-])P(=O)(O)O)P(=O)([O-])[O-].[K+].[K+].[K+].[K+].[K+].[K+].
What is the InChIKey of hexapotassium;[[6-[bis(diphosphonomethyl)amino]hexyl-(diphosphonatomethyl)amino]-phosphonatomethyl]phosphonic acid?
The InChIKey is KMDFZHWOQVDOPM-UHFFFAOYSA-H. The full InChI is InChI=1S/C10H32N2O24P8.6K/c13-37(14,15)7(38(16,17)18)11(8(39(19,20)21)40(22,23)24)5-3-1-2-4-6-12(9(41(25,26)27)42(28,29)30)10(43(31,32)33)44(34,35)36;;;;;;/h7-10H,1-6H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36);;;;;;/q;6*+1/p-6.
What are the key properties of hexapotassium;[[6-[bis(diphosphonomethyl)amino]hexyl-(diphosphonatomethyl)amino]-phosphonatomethyl]phosphonic acid?
hexapotassium;[[6-[bis(diphosphonomethyl)amino]hexyl-(diphosphonatomethyl)amino]-phosphonatomethyl]phosphonic acid has a molecular weight of 1040.69 g/mol, XLogP of -24.06, 19 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for hexapotassium;[[6-[bis(diphosphonomethyl)amino]hexyl-(diphosphonatomethyl)amino]-phosphonatomethyl]phosphonic acid is sourced from PubChem (CID 173007811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).