4-[1-[bis(carboxymethyl)amino]-4-(4-methylphenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonane-1-carboxylic acid

C24H36N4O8 — CID 177187686

IUPAC4-[1-[bis(carboxymethyl)amino]-4-(4-methylphenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonane-1-carboxylic acid
SMILESCc1ccc(CCCC(N2CCN(CC(=O)O)CCN(C(=O)O)CC2)N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C24H36N4O8/c1-18-5-7-19(8-6-18)3-2-4-20(28(16-22(31)32)17-23(33)34)26-11-9-25(15-21(29)30)10-12-27(14-13-26)24(35)36/h5-8,20H,2-4,9-17H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyDGRXBYGWCZRNIJ-UHFFFAOYSA-N
MW508.57 g/mol
LogP0.80
Rot. Bonds12

About 4-[1-[bis(carboxymethyl)amino]-4-(4-methylphenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonane-1-carboxylic acid

4-[1-[bis(carboxymethyl)amino]-4-(4-methylphenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonane-1-carboxylic acid (PubChem CID 177187686) has the molecular formula C24H36N4O8 and a molecular weight of 508.57 g/mol. Its IUPAC name is 4-[1-[bis(carboxymethyl)amino]-4-(4-methylphenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[bis(carboxymethyl)amino]-4-(4-methylphenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonane-1-carboxylic acid
PubChem CID177187686
Molecular FormulaC24H36N4O8
Molecular Weight508.57 g/mol
Exact Mass508.25
IUPAC Name4-[1-[bis(carboxymethyl)amino]-4-(4-methylphenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonane-1-carboxylic acid
SMILESCc1ccc(CCCC(N2CCN(CC(=O)O)CCN(C(=O)O)CC2)N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C24H36N4O8/c1-18-5-7-19(8-6-18)3-2-4-20(28(16-22(31)32)17-23(33)34)26-11-9-25(15-21(29)30)10-12-27(14-13-26)24(35)36/h5-8,20H,2-4,9-17H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyDGRXBYGWCZRNIJ-UHFFFAOYSA-N
XLogP0.80
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 170966263
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CID 170966340
2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid
CID 2050629
2-[4-[2-[bis(carboxymethyl)amino]-5-(4-nitrophenyl)pentyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide)
CID 160679916
2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid
CID 170226705
4,7-bis(carboxymethyl)-10-[2-(dimethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
CID 20603350
2-[4-[2-[bis(carboxymethyl)amino]-4-(4-isothiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 172549187
2-[4-[1-[bis(carboxymethyl)amino]-7-(4-nitrophenyl)heptan-2-yl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid
CID 70822099
2-[4-[2-[bis(carboxymethyl)amino]-4-(4-thiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 176706887
4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid
CID 69457869
2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 129120451
7-[3-[2-[[3-[4-carboxy-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxypropyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid
CID 129231898

Frequently Asked Questions

What is the IUPAC name of 4-[1-[bis(carboxymethyl)amino]-4-(4-methylphenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonane-1-carboxylic acid?
The IUPAC name of 4-[1-[bis(carboxymethyl)amino]-4-(4-methylphenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonane-1-carboxylic acid (CID 177187686) is 4-[1-[bis(carboxymethyl)amino]-4-(4-methylphenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[bis(carboxymethyl)amino]-4-(4-methylphenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonane-1-carboxylic acid?
The canonical SMILES for 4-[1-[bis(carboxymethyl)amino]-4-(4-methylphenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonane-1-carboxylic acid is Cc1ccc(CCCC(N2CCN(CC(=O)O)CCN(C(=O)O)CC2)N(CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 4-[1-[bis(carboxymethyl)amino]-4-(4-methylphenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonane-1-carboxylic acid?
The InChIKey is DGRXBYGWCZRNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O8/c1-18-5-7-19(8-6-18)3-2-4-20(28(16-22(31)32)17-23(33)34)26-11-9-25(15-21(29)30)10-12-27(14-13-26)24(35)36/h5-8,20H,2-4,9-17H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 4-[1-[bis(carboxymethyl)amino]-4-(4-methylphenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonane-1-carboxylic acid?
4-[1-[bis(carboxymethyl)amino]-4-(4-methylphenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonane-1-carboxylic acid has a molecular weight of 508.57 g/mol, XLogP of 0.80, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[bis(carboxymethyl)amino]-4-(4-methylphenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonane-1-carboxylic acid is sourced from PubChem (CID 177187686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).