[1,2,8-tris(phosphonomethyl)-1,2,5,8-tetrazecan-5-yl]methylphosphonic acid

C10H28N4O12P4 — CID 10168842

IUPAC[1,2,8-tris(phosphonomethyl)-1,2,5,8-tetrazecan-5-yl]methylphosphonic acid
SMILESO=P(O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)N(CP(=O)(O)O)CC1
InChIInChI=1S/C10H28N4O12P4/c15-27(16,17)7-11-1-2-12(8-28(18,19)20)4-6-14(10-30(24,25)26)13(5-3-11)9-29(21,22)23/h1-10H2,(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)
InChIKeyALCMCKQJEZZQEJ-UHFFFAOYSA-N
MW520.25 g/mol
LogP-2.34
Rot. Bonds8

About [1,2,8-tris(phosphonomethyl)-1,2,5,8-tetrazecan-5-yl]methylphosphonic acid

[1,2,8-tris(phosphonomethyl)-1,2,5,8-tetrazecan-5-yl]methylphosphonic acid (PubChem CID 10168842) has the molecular formula C10H28N4O12P4 and a molecular weight of 520.25 g/mol. Its IUPAC name is [1,2,8-tris(phosphonomethyl)-1,2,5,8-tetrazecan-5-yl]methylphosphonic acid.

Molecular Properties

Compound Name[1,2,8-tris(phosphonomethyl)-1,2,5,8-tetrazecan-5-yl]methylphosphonic acid
PubChem CID10168842
Molecular FormulaC10H28N4O12P4
Molecular Weight520.25 g/mol
Exact Mass520.07
IUPAC Name[1,2,8-tris(phosphonomethyl)-1,2,5,8-tetrazecan-5-yl]methylphosphonic acid
SMILESO=P(O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)N(CP(=O)(O)O)CC1
InChIInChI=1S/C10H28N4O12P4/c15-27(16,17)7-11-1-2-12(8-28(18,19)20)4-6-14(10-30(24,25)26)13(5-3-11)9-29(21,22)23/h1-10H2,(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)
InChIKeyALCMCKQJEZZQEJ-UHFFFAOYSA-N
XLogP-2.34
TPSA243.08 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.25
LogP ≤ 5-2.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

holmium-166(3+);[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid
CID 10327494
[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid;zirconium(4+)
CID 140959942
(4,7-diethyl-1,4,7-triazonan-1-yl)methylphosphonic acid
CID 175613741
1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethylphosphonic acid
CID 101017054
2-[4-(2-oxopropyl)-7,10-bis(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175613740
1-pyrrolidin-1-ylethylphosphonic acid;pyrrolidin-1-ylmethylphosphonic acid
CID 162251792
[4-(phosphonomethyl)-1,7,10-trioxa-4,13-diazacyclooctadec-13-yl]methylphosphonic acid
CID 154388192
[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylphosphonic acid
CID 162536662
2-[4,10-bis(carboxymethyl)-7-(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid
CID 44634005
2-[2-oxo-4-(phosphonomethyl)piperazin-1-yl]acetic acid
CID 15635145
(2-hydroxy-2-oxo-1,4,2lambda5-oxazaphosphinan-4-yl)methylphosphonic acid
CID 15936130
2-[10-(2-phosphonoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]ethylphosphonic acid
CID 22495507

Frequently Asked Questions

What is the IUPAC name of [1,2,8-tris(phosphonomethyl)-1,2,5,8-tetrazecan-5-yl]methylphosphonic acid?
The IUPAC name of [1,2,8-tris(phosphonomethyl)-1,2,5,8-tetrazecan-5-yl]methylphosphonic acid (CID 10168842) is [1,2,8-tris(phosphonomethyl)-1,2,5,8-tetrazecan-5-yl]methylphosphonic acid.
What is the SMILES notation for [1,2,8-tris(phosphonomethyl)-1,2,5,8-tetrazecan-5-yl]methylphosphonic acid?
The canonical SMILES for [1,2,8-tris(phosphonomethyl)-1,2,5,8-tetrazecan-5-yl]methylphosphonic acid is O=P(O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)N(CP(=O)(O)O)CC1.
What is the InChIKey of [1,2,8-tris(phosphonomethyl)-1,2,5,8-tetrazecan-5-yl]methylphosphonic acid?
The InChIKey is ALCMCKQJEZZQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H28N4O12P4/c15-27(16,17)7-11-1-2-12(8-28(18,19)20)4-6-14(10-30(24,25)26)13(5-3-11)9-29(21,22)23/h1-10H2,(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26).
What are the key properties of [1,2,8-tris(phosphonomethyl)-1,2,5,8-tetrazecan-5-yl]methylphosphonic acid?
[1,2,8-tris(phosphonomethyl)-1,2,5,8-tetrazecan-5-yl]methylphosphonic acid has a molecular weight of 520.25 g/mol, XLogP of -2.34, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2,8-tris(phosphonomethyl)-1,2,5,8-tetrazecan-5-yl]methylphosphonic acid is sourced from PubChem (CID 10168842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).