2-[4-(2-oxopropyl)-7,10-bis(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C15H32N4O9P2 — CID 175613740

IUPAC2-[4-(2-oxopropyl)-7,10-bis(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(=O)CN1CCN(CC(=O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1
InChIInChI=1S/C15H32N4O9P2/c1-14(20)10-16-2-3-17(11-15(21)22)5-7-19(13-30(26,27)28)9-8-18(6-4-16)12-29(23,24)25/h2-13H2,1H3,(H,21,22)(H2,23,24,25)(H2,26,27,28)
InChIKeyWTNBRNDNYBBUEW-UHFFFAOYSA-N
MW474.39 g/mol
LogP-1.85
Rot. Bonds8

About 2-[4-(2-oxopropyl)-7,10-bis(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-(2-oxopropyl)-7,10-bis(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 175613740) has the molecular formula C15H32N4O9P2 and a molecular weight of 474.39 g/mol. Its IUPAC name is 2-[4-(2-oxopropyl)-7,10-bis(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-oxopropyl)-7,10-bis(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID175613740
Molecular FormulaC15H32N4O9P2
Molecular Weight474.39 g/mol
Exact Mass474.16
IUPAC Name2-[4-(2-oxopropyl)-7,10-bis(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(=O)CN1CCN(CC(=O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1
InChIInChI=1S/C15H32N4O9P2/c1-14(20)10-16-2-3-17(11-15(21)22)5-7-19(13-30(26,27)28)9-8-18(6-4-16)12-29(23,24)25/h2-13H2,1H3,(H,21,22)(H2,23,24,25)(H2,26,27,28)
InChIKeyWTNBRNDNYBBUEW-UHFFFAOYSA-N
XLogP-1.85
TPSA182.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 5-1.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 71260856
2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane
CID 177180510
2-[4,10-bis(carboxymethyl)-7-(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid
CID 44634005
3-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 90334719
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
2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid
CID 160607796
2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 89125508
2-[4-(carboxymethyl)-7-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde;gadolinium
CID 160654190
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;methanol
CID 155716063

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-oxopropyl)-7,10-bis(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-oxopropyl)-7,10-bis(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 175613740) is 2-[4-(2-oxopropyl)-7,10-bis(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-oxopropyl)-7,10-bis(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-oxopropyl)-7,10-bis(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(=O)CN1CCN(CC(=O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1.
What is the InChIKey of 2-[4-(2-oxopropyl)-7,10-bis(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is WTNBRNDNYBBUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O9P2/c1-14(20)10-16-2-3-17(11-15(21)22)5-7-19(13-30(26,27)28)9-8-18(6-4-16)12-29(23,24)25/h2-13H2,1H3,(H,21,22)(H2,23,24,25)(H2,26,27,28).
What are the key properties of 2-[4-(2-oxopropyl)-7,10-bis(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-(2-oxopropyl)-7,10-bis(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 474.39 g/mol, XLogP of -1.85, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-oxopropyl)-7,10-bis(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 175613740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).