[[3-[3-[bis(diphosphonomethyl)amino]propyl-(2-hydroxyethyl)amino]propyl-(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid

C12H37N3O25P8 — CID 88894656

IUPAC[[3-[3-[bis(diphosphonomethyl)amino]propyl-(2-hydroxyethyl)amino]propyl-(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(N(CCCN(CCO)CCCN(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
InChIInChI=1S/C12H37N3O25P8/c16-8-7-13(3-1-5-14(9(41(17,18)19)42(20,21)22)10(43(23,24)25)44(26,27)28)4-2-6-15(11(45(29,30)31)46(32,33)34)12(47(35,36)37)48(38,39)40/h9-12,16H,1-8H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)(H2,35,36,37)(H2,38,39,40)
InChIKeyLLUDAMYIMQHLDT-UHFFFAOYSA-N
MW871.22 g/mol
LogP-3.78
Rot. Bonds22

About [[3-[3-[bis(diphosphonomethyl)amino]propyl-(2-hydroxyethyl)amino]propyl-(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid

[[3-[3-[bis(diphosphonomethyl)amino]propyl-(2-hydroxyethyl)amino]propyl-(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid (PubChem CID 88894656) has the molecular formula C12H37N3O25P8 and a molecular weight of 871.22 g/mol. Its IUPAC name is [[3-[3-[bis(diphosphonomethyl)amino]propyl-(2-hydroxyethyl)amino]propyl-(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-[3-[bis(diphosphonomethyl)amino]propyl-(2-hydroxyethyl)amino]propyl-(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid
PubChem CID88894656
Molecular FormulaC12H37N3O25P8
Molecular Weight871.22 g/mol
Exact Mass870.96
IUPAC Name[[3-[3-[bis(diphosphonomethyl)amino]propyl-(2-hydroxyethyl)amino]propyl-(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(N(CCCN(CCO)CCCN(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
InChIInChI=1S/C12H37N3O25P8/c16-8-7-13(3-1-5-14(9(41(17,18)19)42(20,21)22)10(43(23,24)25)44(26,27)28)4-2-6-15(11(45(29,30)31)46(32,33)34)12(47(35,36)37)48(38,39)40/h9-12,16H,1-8H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)(H2,35,36,37)(H2,38,39,40)
InChIKeyLLUDAMYIMQHLDT-UHFFFAOYSA-N
XLogP-3.78
TPSA490.19 Ų
H-Bond Donors17
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.22
LogP ≤ 5-3.78
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid
CID 88894644
[3-[bis(2-hydroxyethyl)amino]propyl-(phosphonomethyl)amino]methylphosphonic acid
CID 87658738
2-[bis[3-[bis(2-hydroxyethyl)amino]propyl]amino]ethanol
CID 167139785
hexapotassium;[[6-[bis(diphosphonomethyl)amino]hexyl-(diphosphonatomethyl)amino]-phosphonatomethyl]phosphonic acid
CID 173007811
2-[bis(2-hydroxyethyl)amino]ethanol;methylphosphonic acid
CID 160646043
(2S)-2-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid
CID 88894629
3-[bis(diphosphonomethyl)amino]propanoic acid
CID 23451923
[[diphosphonomethyl-[(Z)-octadec-9-enyl]amino]-phosphonomethyl]phosphonic acid
CID 88718653
3-[2-hydroxyethyl(3-hydroxypropyl)amino]propan-1-ol;methane
CID 158407678
3-[3-[bis[3-[bis(3-hydroxypropyl)amino]propyl]amino]propyl-(3-hydroxypropyl)amino]propan-1-ol
CID 176699936
2-[bis(2-hydroxyethyl)amino]ethanol;silane
CID 173402011
copper 2-[bis(2-hydroxyethyl)amino]ethanol
CID 18952570

Frequently Asked Questions

What is the IUPAC name of [[3-[3-[bis(diphosphonomethyl)amino]propyl-(2-hydroxyethyl)amino]propyl-(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[3-[3-[bis(diphosphonomethyl)amino]propyl-(2-hydroxyethyl)amino]propyl-(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid (CID 88894656) is [[3-[3-[bis(diphosphonomethyl)amino]propyl-(2-hydroxyethyl)amino]propyl-(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[3-[3-[bis(diphosphonomethyl)amino]propyl-(2-hydroxyethyl)amino]propyl-(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[3-[3-[bis(diphosphonomethyl)amino]propyl-(2-hydroxyethyl)amino]propyl-(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid is O=P(O)(O)C(N(CCCN(CCO)CCCN(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.
What is the InChIKey of [[3-[3-[bis(diphosphonomethyl)amino]propyl-(2-hydroxyethyl)amino]propyl-(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid?
The InChIKey is LLUDAMYIMQHLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H37N3O25P8/c16-8-7-13(3-1-5-14(9(41(17,18)19)42(20,21)22)10(43(23,24)25)44(26,27)28)4-2-6-15(11(45(29,30)31)46(32,33)34)12(47(35,36)37)48(38,39)40/h9-12,16H,1-8H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)(H2,35,36,37)(H2,38,39,40).
What are the key properties of [[3-[3-[bis(diphosphonomethyl)amino]propyl-(2-hydroxyethyl)amino]propyl-(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid?
[[3-[3-[bis(diphosphonomethyl)amino]propyl-(2-hydroxyethyl)amino]propyl-(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid has a molecular weight of 871.22 g/mol, XLogP of -3.78, 22 rotatable bonds, 17 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[3-[bis(diphosphonomethyl)amino]propyl-(2-hydroxyethyl)amino]propyl-(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 88894656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).