2-[10-(2-phosphonoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]ethylphosphonic acid

C14H32N4O6P2 — CID 22495507

IUPAC2-[10-(2-phosphonoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]ethylphosphonic acid
SMILESO=P(O)(O)CCN1CCN2CCN(CC1)CCN(CCP(=O)(O)O)CC2
InChIInChI=1S/C14H32N4O6P2/c19-25(20,21)13-11-17-7-3-15-1-2-16(5-9-17)6-10-18(8-4-15)12-14-26(22,23)24/h1-14H2,(H2,19,20,21)(H2,22,23,24)
InChIKeyQMWJTMFUSMFHAW-UHFFFAOYSA-N
MW414.38 g/mol
LogP-1.42
Rot. Bonds6

About 2-[10-(2-phosphonoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]ethylphosphonic acid

2-[10-(2-phosphonoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]ethylphosphonic acid (PubChem CID 22495507) has the molecular formula C14H32N4O6P2 and a molecular weight of 414.38 g/mol. Its IUPAC name is 2-[10-(2-phosphonoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[10-(2-phosphonoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]ethylphosphonic acid
PubChem CID22495507
Molecular FormulaC14H32N4O6P2
Molecular Weight414.38 g/mol
Exact Mass414.18
IUPAC Name2-[10-(2-phosphonoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]ethylphosphonic acid
SMILESO=P(O)(O)CCN1CCN2CCN(CC1)CCN(CCP(=O)(O)O)CC2
InChIInChI=1S/C14H32N4O6P2/c19-25(20,21)13-11-17-7-3-15-1-2-16(5-9-17)6-10-18(8-4-15)12-14-26(22,23)24/h1-14H2,(H2,19,20,21)(H2,22,23,24)
InChIKeyQMWJTMFUSMFHAW-UHFFFAOYSA-N
XLogP-1.42
TPSA128.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phosphonoethyl)piperazine-2-carboxylic acid
CID 13491860
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CID 10327494
[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid;zirconium(4+)
CID 140959942
3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid
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CID 58302424
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2-[3-hydroxy-5-(hydroxymethyl)piperidin-1-yl]ethylphosphonic acid
CID 142702134
2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;phosphono dihydrogen phosphate
CID 118556690
[1,2,8-tris(phosphonomethyl)-1,2,5,8-tetrazecan-5-yl]methylphosphonic acid
CID 10168842
1-[2-(aziridin-1-yl)ethyl]aziridine
CID 3009817
3-[10-(3-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]propan-1-ol
CID 101041195
(4,7-diethyl-1,4,7-triazonan-1-yl)methylphosphonic acid
CID 175613741

Frequently Asked Questions

What is the IUPAC name of 2-[10-(2-phosphonoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]ethylphosphonic acid?
The IUPAC name of 2-[10-(2-phosphonoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]ethylphosphonic acid (CID 22495507) is 2-[10-(2-phosphonoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[10-(2-phosphonoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]ethylphosphonic acid?
The canonical SMILES for 2-[10-(2-phosphonoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]ethylphosphonic acid is O=P(O)(O)CCN1CCN2CCN(CC1)CCN(CCP(=O)(O)O)CC2.
What is the InChIKey of 2-[10-(2-phosphonoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]ethylphosphonic acid?
The InChIKey is QMWJTMFUSMFHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N4O6P2/c19-25(20,21)13-11-17-7-3-15-1-2-16(5-9-17)6-10-18(8-4-15)12-14-26(22,23)24/h1-14H2,(H2,19,20,21)(H2,22,23,24).
What are the key properties of 2-[10-(2-phosphonoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]ethylphosphonic acid?
2-[10-(2-phosphonoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]ethylphosphonic acid has a molecular weight of 414.38 g/mol, XLogP of -1.42, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(2-phosphonoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]ethylphosphonic acid is sourced from PubChem (CID 22495507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).