2-[4-(carboxymethyl)-7-[(3,5-ditert-butyl-2-sulfanylphenyl)methyl]-1,4,7-triazonan-1-yl]acetate

C25H40N3O4S- — CID 102572882

IUPAC2-[4-(carboxymethyl)-7-[(3,5-ditert-butyl-2-sulfanylphenyl)methyl]-1,4,7-triazonan-1-yl]acetate
SMILESCC(C)(C)c1cc(CN2CCN(CC(=O)[O-])CCN(CC(=O)O)CC2)c(S)c(C(C)(C)C)c1
InChIInChI=1S/C25H41N3O4S/c1-24(2,3)19-13-18(23(33)20(14-19)25(4,5)6)15-26-7-9-27(16-21(29)30)11-12-28(10-8-26)17-22(31)32/h13-14,33H,7-12,15-17H2,1-6H3,(H,29,30)(H,31,32)/p-1
InChIKeyQCZUFRAPPXGKNM-UHFFFAOYSA-M
MW478.68 g/mol
LogP1.82
Rot. Bonds6

About 2-[4-(carboxymethyl)-7-[(3,5-ditert-butyl-2-sulfanylphenyl)methyl]-1,4,7-triazonan-1-yl]acetate

2-[4-(carboxymethyl)-7-[(3,5-ditert-butyl-2-sulfanylphenyl)methyl]-1,4,7-triazonan-1-yl]acetate (PubChem CID 102572882) has the molecular formula C25H40N3O4S- and a molecular weight of 478.68 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[(3,5-ditert-butyl-2-sulfanylphenyl)methyl]-1,4,7-triazonan-1-yl]acetate.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-[(3,5-ditert-butyl-2-sulfanylphenyl)methyl]-1,4,7-triazonan-1-yl]acetate
PubChem CID102572882
Molecular FormulaC25H40N3O4S-
Molecular Weight478.68 g/mol
Exact Mass478.27
IUPAC Name2-[4-(carboxymethyl)-7-[(3,5-ditert-butyl-2-sulfanylphenyl)methyl]-1,4,7-triazonan-1-yl]acetate
SMILESCC(C)(C)c1cc(CN2CCN(CC(=O)[O-])CCN(CC(=O)O)CC2)c(S)c(C(C)(C)C)c1
InChIInChI=1S/C25H41N3O4S/c1-24(2,3)19-13-18(23(33)20(14-19)25(4,5)6)15-26-7-9-27(16-21(29)30)11-12-28(10-8-26)17-22(31)32/h13-14,33H,7-12,15-17H2,1-6H3,(H,29,30)(H,31,32)/p-1
InChIKeyQCZUFRAPPXGKNM-UHFFFAOYSA-M
XLogP1.82
TPSA87.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.68
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[4-(carboxymethyl)-7-[(3,5-ditert-butyl-2-sulfanylphenyl)methyl]-1,4,7-triazonan-1-yl]acetate with MolForge

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Related Compounds

2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 24854213
2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate
CID 102448277
trisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 134715404
1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-1,4-diazepan-5-one
CID 71942791
2-[4,7-bis(carboxymethyl)-10-[2-[3,5-ditert-butyl-N-(carboxymethyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 23371156
2-[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazin-1-yl]acetic acid
CID 65055872
2-[4-(carboxymethyl)-7-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
CID 176864130
2,4-ditert-butyl-6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol
CID 2845524
tetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate)
CID 22660456
2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(methylcyclohexane);uranium(3+)
CID 139119862
3-[(4-acetylpiperazin-1-yl)methyl]-5-tert-butyl-2-hydroxybenzaldehyde
CID 101423971
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 5230036

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[(3,5-ditert-butyl-2-sulfanylphenyl)methyl]-1,4,7-triazonan-1-yl]acetate?
The IUPAC name of 2-[4-(carboxymethyl)-7-[(3,5-ditert-butyl-2-sulfanylphenyl)methyl]-1,4,7-triazonan-1-yl]acetate (CID 102572882) is 2-[4-(carboxymethyl)-7-[(3,5-ditert-butyl-2-sulfanylphenyl)methyl]-1,4,7-triazonan-1-yl]acetate.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[(3,5-ditert-butyl-2-sulfanylphenyl)methyl]-1,4,7-triazonan-1-yl]acetate?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[(3,5-ditert-butyl-2-sulfanylphenyl)methyl]-1,4,7-triazonan-1-yl]acetate is CC(C)(C)c1cc(CN2CCN(CC(=O)[O-])CCN(CC(=O)O)CC2)c(S)c(C(C)(C)C)c1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-[(3,5-ditert-butyl-2-sulfanylphenyl)methyl]-1,4,7-triazonan-1-yl]acetate?
The InChIKey is QCZUFRAPPXGKNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H41N3O4S/c1-24(2,3)19-13-18(23(33)20(14-19)25(4,5)6)15-26-7-9-27(16-21(29)30)11-12-28(10-8-26)17-22(31)32/h13-14,33H,7-12,15-17H2,1-6H3,(H,29,30)(H,31,32)/p-1.
What are the key properties of 2-[4-(carboxymethyl)-7-[(3,5-ditert-butyl-2-sulfanylphenyl)methyl]-1,4,7-triazonan-1-yl]acetate?
2-[4-(carboxymethyl)-7-[(3,5-ditert-butyl-2-sulfanylphenyl)methyl]-1,4,7-triazonan-1-yl]acetate has a molecular weight of 478.68 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[(3,5-ditert-butyl-2-sulfanylphenyl)methyl]-1,4,7-triazonan-1-yl]acetate is sourced from PubChem (CID 102572882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).