[2,2-bis(diphosphonomethyl)-1,6,6-triphosphonohexyl]phosphonic acid

C8H26O24P8 — CID 22146136

IUPAC[2,2-bis(diphosphonomethyl)-1,6,6-triphosphonohexyl]phosphonic acid
SMILESO=P(O)(O)C(CCCC(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/C8H26O24P8/c9-33(10,11)4(34(12,13)14)2-1-3-8(5(35(15,16)17)36(18,19)20,6(37(21,22)23)38(24,25)26)7(39(27,28)29)40(30,31)32/h4-7H,1-3H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)
InChIKeyUYAWTXVBAIMUJW-UHFFFAOYSA-N
MW754.06 g/mol
LogP-2.13
Rot. Bonds15

About [2,2-bis(diphosphonomethyl)-1,6,6-triphosphonohexyl]phosphonic acid

[2,2-bis(diphosphonomethyl)-1,6,6-triphosphonohexyl]phosphonic acid (PubChem CID 22146136) has the molecular formula C8H26O24P8 and a molecular weight of 754.06 g/mol. Its IUPAC name is [2,2-bis(diphosphonomethyl)-1,6,6-triphosphonohexyl]phosphonic acid.

Molecular Properties

Compound Name[2,2-bis(diphosphonomethyl)-1,6,6-triphosphonohexyl]phosphonic acid
PubChem CID22146136
Molecular FormulaC8H26O24P8
Molecular Weight754.06 g/mol
Exact Mass753.87
IUPAC Name[2,2-bis(diphosphonomethyl)-1,6,6-triphosphonohexyl]phosphonic acid
SMILESO=P(O)(O)C(CCCC(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/C8H26O24P8/c9-33(10,11)4(34(12,13)14)2-1-3-8(5(35(15,16)17)36(18,19)20,6(37(21,22)23)38(24,25)26)7(39(27,28)29)40(30,31)32/h4-7H,1-3H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)
InChIKeyUYAWTXVBAIMUJW-UHFFFAOYSA-N
XLogP-2.13
TPSA460.24 Ų
H-Bond Donors16
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.06
LogP ≤ 5-2.13
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,12,12-triphosphonododecylphosphonic acid
CID 175021519
(5-hydroxy-1-phosphonopentyl)phosphonic acid
CID 54062023
(12-hydroxy-1-phosphonododecyl)phosphonic acid
CID 18962773
1-phosphonododecylphosphonic acid
CID 6454178
1-phosphonoicosylphosphonic acid
CID 139609780
(2-methyl-1,6,6-triphosphonohexyl)phosphonic acid
CID 130302847
(6-hydroxy-1-phosphonohept-5-enyl)phosphonic acid
CID 87165714
(4-amino-4-hydroxy-1-phosphonobutyl)phosphonic acid
CID 57297515
1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid
CID 21054126
2,2-diphosphonoethyl-dimethyl-octylphosphanium
CID 25023873
CID 175948517
CID 175948517
[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phosphonobutyl]phosphonic acid
CID 87355325

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(diphosphonomethyl)-1,6,6-triphosphonohexyl]phosphonic acid?
The IUPAC name of [2,2-bis(diphosphonomethyl)-1,6,6-triphosphonohexyl]phosphonic acid (CID 22146136) is [2,2-bis(diphosphonomethyl)-1,6,6-triphosphonohexyl]phosphonic acid.
What is the SMILES notation for [2,2-bis(diphosphonomethyl)-1,6,6-triphosphonohexyl]phosphonic acid?
The canonical SMILES for [2,2-bis(diphosphonomethyl)-1,6,6-triphosphonohexyl]phosphonic acid is O=P(O)(O)C(CCCC(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 [2,2-bis(diphosphonomethyl)-1,6,6-triphosphonohexyl]phosphonic acid?
The InChIKey is UYAWTXVBAIMUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H26O24P8/c9-33(10,11)4(34(12,13)14)2-1-3-8(5(35(15,16)17)36(18,19)20,6(37(21,22)23)38(24,25)26)7(39(27,28)29)40(30,31)32/h4-7H,1-3H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32).
What are the key properties of [2,2-bis(diphosphonomethyl)-1,6,6-triphosphonohexyl]phosphonic acid?
[2,2-bis(diphosphonomethyl)-1,6,6-triphosphonohexyl]phosphonic acid has a molecular weight of 754.06 g/mol, XLogP of -2.13, 15 rotatable bonds, 16 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(diphosphonomethyl)-1,6,6-triphosphonohexyl]phosphonic acid is sourced from PubChem (CID 22146136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).