tridecasodium;4,5-bis[bis(carboxylatomethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylate;2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylate

C32H31N4Na13O29 — CID 173038355

IUPACtridecasodium;4,5-bis[bis(carboxylatomethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylate;2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylate
SMILESO=C([O-])CN(CC(=O)[O-])CC(C(C(=O)[O-])C(O)(CC(=O)[O-])C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C16H22N2O15.C16H22N2O14.13Na/c19-8(20)1-16(33,15(31)32)13(14(29)30)7(18(5-11(25)26)6-12(27)28)2-17(3-9(21)22)4-10(23)24;19-9(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;;;;;;;;;;;;;/h7,13,33H,1-6H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32);1-8H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,30,31);;;;;;;;;;;;;/q;;13*+1/p-13
InChIKeyMDBHLWMYCSRFMG-UHFFFAOYSA-A
MW1234.47 g/mol
LogP-62.85
Rot. Bonds34

About tridecasodium;4,5-bis[bis(carboxylatomethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylate;2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylate

tridecasodium;4,5-bis[bis(carboxylatomethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylate;2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylate (PubChem CID 173038355) has the molecular formula C32H31N4Na13O29 and a molecular weight of 1234.47 g/mol. Its IUPAC name is tridecasodium;4,5-bis[bis(carboxylatomethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylate;2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametridecasodium;4,5-bis[bis(carboxylatomethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylate;2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylate
PubChem CID173038355
Molecular FormulaC32H31N4Na13O29
Molecular Weight1234.47 g/mol
Exact Mass1233.97
IUPAC Nametridecasodium;4,5-bis[bis(carboxylatomethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylate;2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylate
SMILESO=C([O-])CN(CC(=O)[O-])CC(C(C(=O)[O-])C(O)(CC(=O)[O-])C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C16H22N2O15.C16H22N2O14.13Na/c19-8(20)1-16(33,15(31)32)13(14(29)30)7(18(5-11(25)26)6-12(27)28)2-17(3-9(21)22)4-10(23)24;19-9(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;;;;;;;;;;;;;/h7,13,33H,1-6H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32);1-8H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,30,31);;;;;;;;;;;;;/q;;13*+1/p-13
InChIKeyMDBHLWMYCSRFMG-UHFFFAOYSA-A
XLogP-62.85
TPSA581.18 Ų
H-Bond Donors1
H-Bond Acceptors33
Rotatable Bonds34
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001234.47
LogP ≤ 5-62.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1033

Analyze tridecasodium;4,5-bis[bis(carboxylatomethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylate;2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylate with MolForge

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Related Compounds

2-hydroxy-4-methylpentane-1,2,3-tricarboxylate
CID 22362002
heptasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 23616700
magnesium;sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 21123918
hexasodium;bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);nickel(2+)
CID 159433382
disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron
CID 18401221
sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;chromium(3+)
CID 11574111
tripotassium;(1S,2S)-1,2-dihydroxypropane-1,2,3-tricarboxylate
CID 71587862
2-[2-[[1-[bis(carboxylatomethyl)amino]-3,3-dimethylbutan-2-yl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 21299850
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(tetramethylazanium)
CID 22338696
sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+);trihydrate
CID 71306809
copper;sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydrate
CID 178185986
tris(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);tetrakis(gold(3+))
CID 173205311

Frequently Asked Questions

What is the IUPAC name of tridecasodium;4,5-bis[bis(carboxylatomethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylate;2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylate?
The IUPAC name of tridecasodium;4,5-bis[bis(carboxylatomethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylate;2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylate (CID 173038355) is tridecasodium;4,5-bis[bis(carboxylatomethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylate;2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tridecasodium;4,5-bis[bis(carboxylatomethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylate;2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tridecasodium;4,5-bis[bis(carboxylatomethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylate;2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylate is O=C([O-])CN(CC(=O)[O-])CC(C(C(=O)[O-])C(O)(CC(=O)[O-])C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tridecasodium;4,5-bis[bis(carboxylatomethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylate;2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylate?
The InChIKey is MDBHLWMYCSRFMG-UHFFFAOYSA-A. The full InChI is InChI=1S/C16H22N2O15.C16H22N2O14.13Na/c19-8(20)1-16(33,15(31)32)13(14(29)30)7(18(5-11(25)26)6-12(27)28)2-17(3-9(21)22)4-10(23)24;19-9(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;;;;;;;;;;;;;/h7,13,33H,1-6H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32);1-8H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,30,31);;;;;;;;;;;;;/q;;13*+1/p-13.
What are the key properties of tridecasodium;4,5-bis[bis(carboxylatomethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylate;2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylate?
tridecasodium;4,5-bis[bis(carboxylatomethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylate;2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylate has a molecular weight of 1234.47 g/mol, XLogP of -62.85, 34 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for tridecasodium;4,5-bis[bis(carboxylatomethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylate;2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 173038355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).