2-[4,7-bis(carboxymethyl)-5-[[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid

C24H37N3O6 — CID 155220796

IUPAC2-[4,7-bis(carboxymethyl)-5-[[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESCCC(C)(C)c1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1
InChIInChI=1S/C24H37N3O6/c1-4-24(2,3)19-7-5-18(6-8-19)13-20-14-26(16-22(30)31)10-9-25(15-21(28)29)11-12-27(20)17-23(32)33/h5-8,20H,4,9-17H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyICWDECAVNVAKGL-UHFFFAOYSA-N
MW463.58 g/mol
LogP1.46
Rot. Bonds10

About 2-[4,7-bis(carboxymethyl)-5-[[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-5-[[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 155220796) has the molecular formula C24H37N3O6 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-5-[[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-5-[[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
PubChem CID155220796
Molecular FormulaC24H37N3O6
Molecular Weight463.58 g/mol
Exact Mass463.27
IUPAC Name2-[4,7-bis(carboxymethyl)-5-[[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESCCC(C)(C)c1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1
InChIInChI=1S/C24H37N3O6/c1-4-24(2,3)19-7-5-18(6-8-19)13-20-14-26(16-22(30)31)10-9-25(15-21(28)29)11-12-27(20)17-23(32)33/h5-8,20H,4,9-17H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyICWDECAVNVAKGL-UHFFFAOYSA-N
XLogP1.46
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-5-[[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-5-[[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid (CID 155220796) is 2-[4,7-bis(carboxymethyl)-5-[[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-5-[[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-5-[[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid is CCC(C)(C)c1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-5-[[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is ICWDECAVNVAKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O6/c1-4-24(2,3)19-7-5-18(6-8-19)13-20-14-26(16-22(30)31)10-9-25(15-21(28)29)11-12-27(20)17-23(32)33/h5-8,20H,4,9-17H2,1-3H3,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-[4,7-bis(carboxymethyl)-5-[[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-5-[[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 463.58 g/mol, XLogP of 1.46, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-5-[[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 155220796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).