[hydroxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]-oxophosphanium

C15H28N4O8P+ — CID 173153853

IUPAC[hydroxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]-oxophosphanium
SMILESO=[PH+]C(O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C15H27N4O8P/c20-12(21)9-16-1-3-17(10-13(22)23)5-7-19(15(26)28-27)8-6-18(4-2-16)11-14(24)25/h15,26H,1-11H2,(H,20,21)(H,22,23)(H,24,25)/p+1
InChIKeyUJNXJUHYVFHVAT-UHFFFAOYSA-O
MW423.38 g/mol
LogP-2.24
Rot. Bonds8

About [hydroxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]-oxophosphanium

[hydroxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]-oxophosphanium (PubChem CID 173153853) has the molecular formula C15H28N4O8P+ and a molecular weight of 423.38 g/mol. Its IUPAC name is [hydroxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]-oxophosphanium.

Molecular Properties

Compound Name[hydroxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]-oxophosphanium
PubChem CID173153853
Molecular FormulaC15H28N4O8P+
Molecular Weight423.38 g/mol
Exact Mass423.16
IUPAC Name[hydroxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]-oxophosphanium
SMILESO=[PH+]C(O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C15H27N4O8P/c20-12(21)9-16-1-3-17(10-13(22)23)5-7-19(15(26)28-27)8-6-18(4-2-16)11-14(24)25/h15,26H,1-11H2,(H,20,21)(H,22,23)(H,24,25)/p+1
InChIKeyUJNXJUHYVFHVAT-UHFFFAOYSA-O
XLogP-2.24
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 5-2.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4,10-bis(carboxymethyl)-7-[hydroxy(phosphoroso)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 87762113
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4,10-bis(carboxymethyl)-7-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 73416192
CID 172786607
CID 172786607
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 15798973
2-[4-(3-amino-2-hydroxypropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
CID 85360091
(2R)-3-methyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
CID 171599562
2-(4-propan-2-yl-1,4-diazepan-1-yl)acetic acid
CID 62823989
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
CID 157263533
CID 157263533
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]-oxophosphanium?
The IUPAC name of [hydroxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]-oxophosphanium (CID 173153853) is [hydroxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]-oxophosphanium.
What is the SMILES notation for [hydroxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]-oxophosphanium?
The canonical SMILES for [hydroxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]-oxophosphanium is O=[PH+]C(O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of [hydroxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]-oxophosphanium?
The InChIKey is UJNXJUHYVFHVAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H27N4O8P/c20-12(21)9-16-1-3-17(10-13(22)23)5-7-19(15(26)28-27)8-6-18(4-2-16)11-14(24)25/h15,26H,1-11H2,(H,20,21)(H,22,23)(H,24,25)/p+1.
What are the key properties of [hydroxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]-oxophosphanium?
[hydroxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]-oxophosphanium has a molecular weight of 423.38 g/mol, XLogP of -2.24, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]-oxophosphanium is sourced from PubChem (CID 173153853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).