trisodium;2-[4-(carboxylatomethyl)-10-(4-ethoxy-4-oxobutyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;bromide

C24H42BrN4Na3O8 — CID 69324865

IUPACtrisodium;2-[4-(carboxylatomethyl)-10-(4-ethoxy-4-oxobutyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;bromide
SMILESCCOC(=O)CCCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)OC(C)(C)C)CC1.[Br-].[Na+].[Na+].[Na+]
InChIInChI=1S/C24H44N4O8.BrH.3Na/c1-5-35-22(33)7-6-8-25-9-11-26(17-20(29)30)13-14-27(18-21(31)32)15-16-28(12-10-25)19-23(34)36-24(2,3)4;;;;/h5-19H2,1-4H3,(H,29,30)(H,31,32);1H;;;/q;;3*+1/p-3
InChIKeyZOAFWHDYCUMXHM-UHFFFAOYSA-K
MW663.49 g/mol
LogP-14.59
Rot. Bonds11

About trisodium;2-[4-(carboxylatomethyl)-10-(4-ethoxy-4-oxobutyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;bromide

trisodium;2-[4-(carboxylatomethyl)-10-(4-ethoxy-4-oxobutyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;bromide (PubChem CID 69324865) has the molecular formula C24H42BrN4Na3O8 and a molecular weight of 663.49 g/mol. Its IUPAC name is trisodium;2-[4-(carboxylatomethyl)-10-(4-ethoxy-4-oxobutyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;bromide.

Molecular Properties

Compound Nametrisodium;2-[4-(carboxylatomethyl)-10-(4-ethoxy-4-oxobutyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;bromide
PubChem CID69324865
Molecular FormulaC24H42BrN4Na3O8
Molecular Weight663.49 g/mol
Exact Mass662.19
IUPAC Nametrisodium;2-[4-(carboxylatomethyl)-10-(4-ethoxy-4-oxobutyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;bromide
SMILESCCOC(=O)CCCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)OC(C)(C)C)CC1.[Br-].[Na+].[Na+].[Na+]
InChIInChI=1S/C24H44N4O8.BrH.3Na/c1-5-35-22(33)7-6-8-25-9-11-26(17-20(29)30)13-14-27(18-21(31)32)15-16-28(12-10-25)19-23(34)36-24(2,3)4;;;;/h5-19H2,1-4H3,(H,29,30)(H,31,32);1H;;;/q;;3*+1/p-3
InChIKeyZOAFWHDYCUMXHM-UHFFFAOYSA-K
XLogP-14.59
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.49
LogP ≤ 5-14.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze trisodium;2-[4-(carboxylatomethyl)-10-(4-ethoxy-4-oxobutyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;bromide with MolForge

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Related Compounds

4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
CID 69324402
tert-butyl 2-[4-(2-aminoethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 24944493
tert-butyl 2-[4-(2-aminoethyl)piperazin-1-yl]acetate
CID 113366617
ethyl 4-piperidin-1-ylbutanoate
CID 14044356
tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate
CID 23000690
ethyl 2-(4-butylpiperazin-1-yl)acetate;dihydrochloride
CID 134088083
tert-butyl 4-[[4-(4-ethoxy-4-oxobutyl)piperazine-1-carbonyl]amino]benzoate
CID 174426041
ethyl 5-(azetidin-1-yl)pentanoate
CID 166535323
3-[4,10-bis(carboxymethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 123320682
2-[4-(carboxymethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 69321480
sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide
CID 23722784
ethyl 4-(4-chloropiperidin-1-yl)butanoate
CID 71533979

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[4-(carboxylatomethyl)-10-(4-ethoxy-4-oxobutyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;bromide?
The IUPAC name of trisodium;2-[4-(carboxylatomethyl)-10-(4-ethoxy-4-oxobutyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;bromide (CID 69324865) is trisodium;2-[4-(carboxylatomethyl)-10-(4-ethoxy-4-oxobutyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;bromide.
What is the SMILES notation for trisodium;2-[4-(carboxylatomethyl)-10-(4-ethoxy-4-oxobutyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;bromide?
The canonical SMILES for trisodium;2-[4-(carboxylatomethyl)-10-(4-ethoxy-4-oxobutyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;bromide is CCOC(=O)CCCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)OC(C)(C)C)CC1.[Br-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[4-(carboxylatomethyl)-10-(4-ethoxy-4-oxobutyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;bromide?
The InChIKey is ZOAFWHDYCUMXHM-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H44N4O8.BrH.3Na/c1-5-35-22(33)7-6-8-25-9-11-26(17-20(29)30)13-14-27(18-21(31)32)15-16-28(12-10-25)19-23(34)36-24(2,3)4;;;;/h5-19H2,1-4H3,(H,29,30)(H,31,32);1H;;;/q;;3*+1/p-3.
What are the key properties of trisodium;2-[4-(carboxylatomethyl)-10-(4-ethoxy-4-oxobutyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;bromide?
trisodium;2-[4-(carboxylatomethyl)-10-(4-ethoxy-4-oxobutyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;bromide has a molecular weight of 663.49 g/mol, XLogP of -14.59, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[4-(carboxylatomethyl)-10-(4-ethoxy-4-oxobutyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;bromide is sourced from PubChem (CID 69324865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).