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

C20H39N4O9P — CID 91338855

IUPAC2-[4,7-bis(carboxymethyl)-10-(2-diethoxyphosphorylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCOP(=O)(CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)OCC
InChIInChI=1S/C20H39N4O9P/c1-3-32-34(31,33-4-2)14-13-21-5-7-22(15-18(25)26)9-11-24(17-20(29)30)12-10-23(8-6-21)16-19(27)28/h3-17H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyPEZIGPZPDHGEQS-UHFFFAOYSA-N
MW510.53 g/mol
LogP-0.27
Rot. Bonds13

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

2-[4,7-bis(carboxymethyl)-10-(2-diethoxyphosphorylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 91338855) has the molecular formula C20H39N4O9P and a molecular weight of 510.53 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-(2-diethoxyphosphorylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-(2-diethoxyphosphorylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID91338855
Molecular FormulaC20H39N4O9P
Molecular Weight510.53 g/mol
Exact Mass510.25
IUPAC Name2-[4,7-bis(carboxymethyl)-10-(2-diethoxyphosphorylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCOP(=O)(CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)OCC
InChIInChI=1S/C20H39N4O9P/c1-3-32-34(31,33-4-2)14-13-21-5-7-22(15-18(25)26)9-11-24(17-20(29)30)12-10-23(8-6-21)16-19(27)28/h3-17H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyPEZIGPZPDHGEQS-UHFFFAOYSA-N
XLogP-0.27
TPSA160.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4,7-bis(carboxymethyl)-10-(2-diethoxyphosphorylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

3-[7-(carboxymethyl)-4,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 129038037
8-(2-diethoxyphosphorylethyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 42631926
2-[4,10-bis(carboxymethyl)-7-ethylsulfanyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 163288691
2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]acetic acid
CID 104564764
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4-ethyl-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 54082006
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 137448382
2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid
CID 159982673
2-(4-butyl-1,4-diazepan-1-yl)acetic acid
CID 62825221
2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 43397406
2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 22943955

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-(2-diethoxyphosphorylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-(2-diethoxyphosphorylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 91338855) is 2-[4,7-bis(carboxymethyl)-10-(2-diethoxyphosphorylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-(2-diethoxyphosphorylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-(2-diethoxyphosphorylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCOP(=O)(CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)OCC.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-(2-diethoxyphosphorylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is PEZIGPZPDHGEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N4O9P/c1-3-32-34(31,33-4-2)14-13-21-5-7-22(15-18(25)26)9-11-24(17-20(29)30)12-10-23(8-6-21)16-19(27)28/h3-17H2,1-2H3,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-(2-diethoxyphosphorylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-(2-diethoxyphosphorylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 510.53 g/mol, XLogP of -0.27, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-(2-diethoxyphosphorylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 91338855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).