2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid;tris(N,N-diethylethanamine)

C34H67N5O14 — CID 173169029

IUPAC2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid;tris(N,N-diethylethanamine)
SMILESCCN(CC)CC.CCN(CC)CC.CCN(CC)CC.O=C(O)CN(CCN(CC(=O)O)CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)CC(=O)O
InChIInChI=1S/C16H22N2O14.3C6H15N/c19-9(20)3-16(15(30)31,4-10(21)22)32-14(29)8-18(7-13(27)28)2-1-17(5-11(23)24)6-12(25)26;3*1-4-7(5-2)6-3/h1-8H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,30,31);3*4-6H2,1-3H3
InChIKeyCVRSFHQUSYGKNG-UHFFFAOYSA-N
MW769.93 g/mol
LogP1.20
Rot. Bonds26

About 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid;tris(N,N-diethylethanamine)

2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid;tris(N,N-diethylethanamine) (PubChem CID 173169029) has the molecular formula C34H67N5O14 and a molecular weight of 769.93 g/mol. Its IUPAC name is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid;tris(N,N-diethylethanamine).

Molecular Properties

Compound Name2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid;tris(N,N-diethylethanamine)
PubChem CID173169029
Molecular FormulaC34H67N5O14
Molecular Weight769.93 g/mol
Exact Mass769.47
IUPAC Name2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid;tris(N,N-diethylethanamine)
SMILESCCN(CC)CC.CCN(CC)CC.CCN(CC)CC.O=C(O)CN(CCN(CC(=O)O)CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)CC(=O)O
InChIInChI=1S/C16H22N2O14.3C6H15N/c19-9(20)3-16(15(30)31,4-10(21)22)32-14(29)8-18(7-13(27)28)2-1-17(5-11(23)24)6-12(25)26;3*1-4-7(5-2)6-3/h1-8H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,30,31);3*4-6H2,1-3H3
InChIKeyCVRSFHQUSYGKNG-UHFFFAOYSA-N
XLogP1.20
TPSA266.30 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.93
LogP ≤ 51.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[carboxymethyl-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 87578927
2-[2-[carboxymethyl-(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[(2-ethoxy-2-oxoethyl)-ethylamino]ethyl]amino]acetic acid
CID 156509209
2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid
CID 19388423
CID 58915654
CID 58915654
Ca-DTPA
CID 86735184
2-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid
CID 123399343
2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[(1S,2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]cyclohexyl]amino]acetic acid
CID 132504331
2-[2-[carboxymethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 163921908
azane;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ruthenium
CID 173217392
methyl 2-[bis[2-(diethylamino)ethyl]amino]acetate
CID 142240195
2-[ethyl-[2-[ethyl(2-oxopropyl)amino]ethyl]amino]acetic acid
CID 134601961
2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(diethoxyphosphorylmethyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid
CID 18674957

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid;tris(N,N-diethylethanamine)?
The IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid;tris(N,N-diethylethanamine) (CID 173169029) is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid;tris(N,N-diethylethanamine).
What is the SMILES notation for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid;tris(N,N-diethylethanamine)?
The canonical SMILES for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid;tris(N,N-diethylethanamine) is CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.O=C(O)CN(CCN(CC(=O)O)CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid;tris(N,N-diethylethanamine)?
The InChIKey is CVRSFHQUSYGKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O14.3C6H15N/c19-9(20)3-16(15(30)31,4-10(21)22)32-14(29)8-18(7-13(27)28)2-1-17(5-11(23)24)6-12(25)26;3*1-4-7(5-2)6-3/h1-8H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,30,31);3*4-6H2,1-3H3.
What are the key properties of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid;tris(N,N-diethylethanamine)?
2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid;tris(N,N-diethylethanamine) has a molecular weight of 769.93 g/mol, XLogP of 1.20, 26 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid;tris(N,N-diethylethanamine) is sourced from PubChem (CID 173169029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).