4,7-bis(2-hydroxy-2-phosphonoethyl)-1,4,7-triazonane-1-carboxylic acid

C11H25N3O10P2 — CID 18740682

IUPAC4,7-bis(2-hydroxy-2-phosphonoethyl)-1,4,7-triazonane-1-carboxylic acid
SMILESO=C(O)N1CCN(CC(O)P(=O)(O)O)CCN(CC(O)P(=O)(O)O)CC1
InChIInChI=1S/C11H25N3O10P2/c15-9(25(19,20)21)7-12-1-2-13(8-10(16)26(22,23)24)4-6-14(5-3-12)11(17)18/h9-10,15-16H,1-8H2,(H,17,18)(H2,19,20,21)(H2,22,23,24)
InChIKeyJAEHTPBKMSZZQC-UHFFFAOYSA-N
MW421.28 g/mol
LogP-2.42
Rot. Bonds6

About 4,7-bis(2-hydroxy-2-phosphonoethyl)-1,4,7-triazonane-1-carboxylic acid

4,7-bis(2-hydroxy-2-phosphonoethyl)-1,4,7-triazonane-1-carboxylic acid (PubChem CID 18740682) has the molecular formula C11H25N3O10P2 and a molecular weight of 421.28 g/mol. Its IUPAC name is 4,7-bis(2-hydroxy-2-phosphonoethyl)-1,4,7-triazonane-1-carboxylic acid.

Molecular Properties

Compound Name4,7-bis(2-hydroxy-2-phosphonoethyl)-1,4,7-triazonane-1-carboxylic acid
PubChem CID18740682
Molecular FormulaC11H25N3O10P2
Molecular Weight421.28 g/mol
Exact Mass421.10
IUPAC Name4,7-bis(2-hydroxy-2-phosphonoethyl)-1,4,7-triazonane-1-carboxylic acid
SMILESO=C(O)N1CCN(CC(O)P(=O)(O)O)CCN(CC(O)P(=O)(O)O)CC1
InChIInChI=1S/C11H25N3O10P2/c15-9(25(19,20)21)7-12-1-2-13(8-10(16)26(22,23)24)4-6-14(5-3-12)11(17)18/h9-10,15-16H,1-8H2,(H,17,18)(H2,19,20,21)(H2,22,23,24)
InChIKeyJAEHTPBKMSZZQC-UHFFFAOYSA-N
XLogP-2.42
TPSA202.54 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.28
LogP ≤ 5-2.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

10-[2,2-bis(diethoxyphosphoryl)ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 87791716
10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 177187641
7-[3-[2-[[3-[4-carboxy-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxypropyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid
CID 129231898
4-[2-methyl-3-(methyldisulfanyl)propyl]piperazine-1-carboxylic acid
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CID 2051289
4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxylic acid
CID 22047729
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
2-(aziridin-1-yl)ethane-1,1-diol
CID 19973688
4-octylpiperazine-1-carboxylic acid
CID 22047855
3-(azocan-1-yl)-2-hydroxypropanoic acid
CID 130593606
2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 2756453
10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 125116953

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(2-hydroxy-2-phosphonoethyl)-1,4,7-triazonane-1-carboxylic acid?
The IUPAC name of 4,7-bis(2-hydroxy-2-phosphonoethyl)-1,4,7-triazonane-1-carboxylic acid (CID 18740682) is 4,7-bis(2-hydroxy-2-phosphonoethyl)-1,4,7-triazonane-1-carboxylic acid.
What is the SMILES notation for 4,7-bis(2-hydroxy-2-phosphonoethyl)-1,4,7-triazonane-1-carboxylic acid?
The canonical SMILES for 4,7-bis(2-hydroxy-2-phosphonoethyl)-1,4,7-triazonane-1-carboxylic acid is O=C(O)N1CCN(CC(O)P(=O)(O)O)CCN(CC(O)P(=O)(O)O)CC1.
What is the InChIKey of 4,7-bis(2-hydroxy-2-phosphonoethyl)-1,4,7-triazonane-1-carboxylic acid?
The InChIKey is JAEHTPBKMSZZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O10P2/c15-9(25(19,20)21)7-12-1-2-13(8-10(16)26(22,23)24)4-6-14(5-3-12)11(17)18/h9-10,15-16H,1-8H2,(H,17,18)(H2,19,20,21)(H2,22,23,24).
What are the key properties of 4,7-bis(2-hydroxy-2-phosphonoethyl)-1,4,7-triazonane-1-carboxylic acid?
4,7-bis(2-hydroxy-2-phosphonoethyl)-1,4,7-triazonane-1-carboxylic acid has a molecular weight of 421.28 g/mol, XLogP of -2.42, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(2-hydroxy-2-phosphonoethyl)-1,4,7-triazonane-1-carboxylic acid is sourced from PubChem (CID 18740682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).