[[bis[2-[bis(diphosphonomethyl)amino]ethyl]amino]-phosphonomethyl]phosphonic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one)

C59H128N8O35P10 — CID 173025983

IUPAC[[bis[2-[bis(diphosphonomethyl)amino]ethyl]amino]-phosphonomethyl]phosphonic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one)
SMILESCN1C(C)(C)CC(=O)CC1(C)C.CN1C(C)(C)CC(=O)CC1(C)C.CN1C(C)(C)CC(=O)CC1(C)C.CN1C(C)(C)CC(=O)CC1(C)C.CN1C(C)(C)CC(=O)CC1(C)C.O=P(O)(O)C(N(CCN(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O)CCN(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/5C10H19NO.C9H33N3O30P10/c5*1-9(2)6-8(12)7-10(3,4)11(9)5;13-43(14,15)5(44(16,17)18)10(1-3-11(6(45(19,20)21)46(22,23)24)7(47(25,26)27)48(28,29)30)2-4-12(8(49(31,32)33)50(34,35)36)9(51(37,38)39)52(40,41)42/h5*6-7H2,1-5H3;5-9H,1-4H2,(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)(H2,37,38,39)(H2,40,41,42)
InChIKeyJXCKEEDRCLDFPB-UHFFFAOYSA-N
MW1819.43 g/mol
LogP4.28
Rot. Bonds21

About [[bis[2-[bis(diphosphonomethyl)amino]ethyl]amino]-phosphonomethyl]phosphonic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one)

[[bis[2-[bis(diphosphonomethyl)amino]ethyl]amino]-phosphonomethyl]phosphonic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one) (PubChem CID 173025983) has the molecular formula C59H128N8O35P10 and a molecular weight of 1819.43 g/mol. Its IUPAC name is [[bis[2-[bis(diphosphonomethyl)amino]ethyl]amino]-phosphonomethyl]phosphonic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one).

Molecular Properties

Compound Name[[bis[2-[bis(diphosphonomethyl)amino]ethyl]amino]-phosphonomethyl]phosphonic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one)
PubChem CID173025983
Molecular FormulaC59H128N8O35P10
Molecular Weight1819.43 g/mol
Exact Mass1818.59
IUPAC Name[[bis[2-[bis(diphosphonomethyl)amino]ethyl]amino]-phosphonomethyl]phosphonic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one)
SMILESCN1C(C)(C)CC(=O)CC1(C)C.CN1C(C)(C)CC(=O)CC1(C)C.CN1C(C)(C)CC(=O)CC1(C)C.CN1C(C)(C)CC(=O)CC1(C)C.CN1C(C)(C)CC(=O)CC1(C)C.O=P(O)(O)C(N(CCN(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O)CCN(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/5C10H19NO.C9H33N3O30P10/c5*1-9(2)6-8(12)7-10(3,4)11(9)5;13-43(14,15)5(44(16,17)18)10(1-3-11(6(45(19,20)21)46(22,23)24)7(47(25,26)27)48(28,29)30)2-4-12(8(49(31,32)33)50(34,35)36)9(51(37,38)39)52(40,41)42/h5*6-7H2,1-5H3;5-9H,1-4H2,(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)(H2,37,38,39)(H2,40,41,42)
InChIKeyJXCKEEDRCLDFPB-UHFFFAOYSA-N
XLogP4.28
TPSA686.57 Ų
H-Bond Donors20
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001819.43
LogP ≤ 54.28
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Related Compounds

2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one)
CID 173026071
3-[bis(diphosphonomethyl)amino]propanoic acid
CID 23451923
(2S)-2-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid
CID 88894629
Tempone
CID 520789
1-(2-aminoethyl)-2,2,6,6-tetramethylpiperidin-4-one
CID 82505874
1-(3-fluoro-2-hydroxypropyl)-2,2,6,6-tetramethylpiperidin-4-one
CID 156780047
2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)oxyethyl]amino]ethyl]amino]acetic acid
CID 50943678
[[3-[3-[bis(diphosphonomethyl)amino]propyl-(2-hydroxyethyl)amino]propyl-(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid
CID 88894656
6-ethyl-1,2,2-trimethylpiperidin-4-one
CID 89297596
3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-one;oxan-4-one;1,2,2,6,6-pentamethylpiperidin-4-one
CID 160921815
CID 52934986
CID 52934986
1,6,6-trimethylpiperidine-2,4-dione
CID 14800180

Frequently Asked Questions

What is the IUPAC name of [[bis[2-[bis(diphosphonomethyl)amino]ethyl]amino]-phosphonomethyl]phosphonic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one)?
The IUPAC name of [[bis[2-[bis(diphosphonomethyl)amino]ethyl]amino]-phosphonomethyl]phosphonic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one) (CID 173025983) is [[bis[2-[bis(diphosphonomethyl)amino]ethyl]amino]-phosphonomethyl]phosphonic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one).
What is the SMILES notation for [[bis[2-[bis(diphosphonomethyl)amino]ethyl]amino]-phosphonomethyl]phosphonic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one)?
The canonical SMILES for [[bis[2-[bis(diphosphonomethyl)amino]ethyl]amino]-phosphonomethyl]phosphonic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one) is CN1C(C)(C)CC(=O)CC1(C)C.CN1C(C)(C)CC(=O)CC1(C)C.CN1C(C)(C)CC(=O)CC1(C)C.CN1C(C)(C)CC(=O)CC1(C)C.CN1C(C)(C)CC(=O)CC1(C)C.O=P(O)(O)C(N(CCN(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O)CCN(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [[bis[2-[bis(diphosphonomethyl)amino]ethyl]amino]-phosphonomethyl]phosphonic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one)?
The InChIKey is JXCKEEDRCLDFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/5C10H19NO.C9H33N3O30P10/c5*1-9(2)6-8(12)7-10(3,4)11(9)5;13-43(14,15)5(44(16,17)18)10(1-3-11(6(45(19,20)21)46(22,23)24)7(47(25,26)27)48(28,29)30)2-4-12(8(49(31,32)33)50(34,35)36)9(51(37,38)39)52(40,41)42/h5*6-7H2,1-5H3;5-9H,1-4H2,(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)(H2,37,38,39)(H2,40,41,42).
What are the key properties of [[bis[2-[bis(diphosphonomethyl)amino]ethyl]amino]-phosphonomethyl]phosphonic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one)?
[[bis[2-[bis(diphosphonomethyl)amino]ethyl]amino]-phosphonomethyl]phosphonic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one) has a molecular weight of 1819.43 g/mol, XLogP of 4.28, 21 rotatable bonds, 20 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [[bis[2-[bis(diphosphonomethyl)amino]ethyl]amino]-phosphonomethyl]phosphonic acid;pentakis(1,2,2,6,6-pentamethylpiperidin-4-one) is sourced from PubChem (CID 173025983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).