10-[2,2-bis(diethoxyphosphoryl)ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid

C21H42N4O12P2 — CID 87791716

IUPAC10-[2,2-bis(diethoxyphosphoryl)ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
SMILESCCOP(=O)(OCC)C(CN1CCN(C(=O)O)CCN(C(=O)O)CCN(C(=O)O)CC1)P(=O)(OCC)OCC
InChIInChI=1S/C21H42N4O12P2/c1-5-34-38(32,35-6-2)18(39(33,36-7-3)37-8-4)17-22-9-11-23(19(26)27)13-15-25(21(30)31)16-14-24(12-10-22)20(28)29/h18H,5-17H2,1-4H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyKPYAVVBPCVYAFU-UHFFFAOYSA-N
MW604.53 g/mol
LogP3.10
Rot. Bonds12

About 10-[2,2-bis(diethoxyphosphoryl)ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid

10-[2,2-bis(diethoxyphosphoryl)ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid (PubChem CID 87791716) has the molecular formula C21H42N4O12P2 and a molecular weight of 604.53 g/mol. Its IUPAC name is 10-[2,2-bis(diethoxyphosphoryl)ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid.

Molecular Properties

Compound Name10-[2,2-bis(diethoxyphosphoryl)ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
PubChem CID87791716
Molecular FormulaC21H42N4O12P2
Molecular Weight604.53 g/mol
Exact Mass604.23
IUPAC Name10-[2,2-bis(diethoxyphosphoryl)ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
SMILESCCOP(=O)(OCC)C(CN1CCN(C(=O)O)CCN(C(=O)O)CCN(C(=O)O)CC1)P(=O)(OCC)OCC
InChIInChI=1S/C21H42N4O12P2/c1-5-34-38(32,35-6-2)18(39(33,36-7-3)37-8-4)17-22-9-11-23(19(26)27)13-15-25(21(30)31)16-14-24(12-10-22)20(28)29/h18H,5-17H2,1-4H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyKPYAVVBPCVYAFU-UHFFFAOYSA-N
XLogP3.10
TPSA195.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.53
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[2,2-bis(diethoxyphosphoryl)ethyl]piperazine
CID 54169151
4,7-bis(2-hydroxy-2-phosphonoethyl)-1,4,7-triazonane-1-carboxylic acid
CID 18740682
10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 177187641
4-(2-amino-3-diethoxyphosphorylpropanoyl)piperazine-1-carboxylic acid
CID 134366859
3,3-bis(diethoxyphosphoryl)propanoic acid
CID 19689030
2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid
CID 23283927
1-(aziridin-1-yl)propan-2-yl diethyl phosphate
CID 2784441
4-[2-methyl-3-(methyldisulfanyl)propyl]piperazine-1-carboxylic acid
CID 87177968
ethyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 107877031
2-[2,2-bis(diethoxyphosphoryl)ethylamino]acetic acid
CID 134831128
4-octylpiperazine-1-carboxylic acid
CID 22047855
4-(4-ethoxycarbonylpiperazin-1-yl)-3-hydroxybutanoic acid
CID 114011847

Frequently Asked Questions

What is the IUPAC name of 10-[2,2-bis(diethoxyphosphoryl)ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
The IUPAC name of 10-[2,2-bis(diethoxyphosphoryl)ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid (CID 87791716) is 10-[2,2-bis(diethoxyphosphoryl)ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid.
What is the SMILES notation for 10-[2,2-bis(diethoxyphosphoryl)ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
The canonical SMILES for 10-[2,2-bis(diethoxyphosphoryl)ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid is CCOP(=O)(OCC)C(CN1CCN(C(=O)O)CCN(C(=O)O)CCN(C(=O)O)CC1)P(=O)(OCC)OCC.
What is the InChIKey of 10-[2,2-bis(diethoxyphosphoryl)ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
The InChIKey is KPYAVVBPCVYAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4O12P2/c1-5-34-38(32,35-6-2)18(39(33,36-7-3)37-8-4)17-22-9-11-23(19(26)27)13-15-25(21(30)31)16-14-24(12-10-22)20(28)29/h18H,5-17H2,1-4H3,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 10-[2,2-bis(diethoxyphosphoryl)ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
10-[2,2-bis(diethoxyphosphoryl)ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid has a molecular weight of 604.53 g/mol, XLogP of 3.10, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2,2-bis(diethoxyphosphoryl)ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid is sourced from PubChem (CID 87791716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).