bis(2-[[3,5-bis[carboxymethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]-methylamino]acetic acid);erbium;methane

C32H62Er3N6O18 — CID 162270387

IUPACbis(2-[[3,5-bis[carboxymethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]-methylamino]acetic acid);erbium;methane
SMILESC.C.CN(CC(=O)O)C1C(O)C(N(C)CC(=O)O)C(O)C(N(C)CC(=O)O)C1O.CN(CC(=O)O)C1C(O)C(N(C)CC(=O)O)C(O)C(N(C)CC(=O)O)C1O.[Er].[Er].[Er]
InChIInChI=1S/2C15H27N3O9.2CH4.3Er/c2*1-16(4-7(19)20)10-13(25)11(17(2)5-8(21)22)15(27)12(14(10)26)18(3)6-9(23)24;;;;;/h2*10-15,25-27H,4-6H2,1-3H3,(H,19,20)(H,21,22)(H,23,24);2*1H4;;;
InChIKeyNCIMRXUKRAWXDR-UHFFFAOYSA-N
MW1320.65 g/mol
LogP-6.25
Rot. Bonds18

About bis(2-[[3,5-bis[carboxymethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]-methylamino]acetic acid);erbium;methane

bis(2-[[3,5-bis[carboxymethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]-methylamino]acetic acid);erbium;methane (PubChem CID 162270387) has the molecular formula C32H62Er3N6O18 and a molecular weight of 1320.65 g/mol. Its IUPAC name is bis(2-[[3,5-bis[carboxymethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]-methylamino]acetic acid);erbium;methane.

Molecular Properties

Compound Namebis(2-[[3,5-bis[carboxymethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]-methylamino]acetic acid);erbium;methane
PubChem CID162270387
Molecular FormulaC32H62Er3N6O18
Molecular Weight1320.65 g/mol
Exact Mass1316.20
IUPAC Namebis(2-[[3,5-bis[carboxymethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]-methylamino]acetic acid);erbium;methane
SMILESC.C.CN(CC(=O)O)C1C(O)C(N(C)CC(=O)O)C(O)C(N(C)CC(=O)O)C1O.CN(CC(=O)O)C1C(O)C(N(C)CC(=O)O)C(O)C(N(C)CC(=O)O)C1O.[Er].[Er].[Er]
InChIInChI=1S/2C15H27N3O9.2CH4.3Er/c2*1-16(4-7(19)20)10-13(25)11(17(2)5-8(21)22)15(27)12(14(10)26)18(3)6-9(23)24;;;;;/h2*10-15,25-27H,4-6H2,1-3H3,(H,19,20)(H,21,22)(H,23,24);2*1H4;;;
InChIKeyNCIMRXUKRAWXDR-UHFFFAOYSA-N
XLogP-6.25
TPSA364.62 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001320.65
LogP ≤ 5-6.25
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Analyze bis(2-[[3,5-bis[carboxymethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]-methylamino]acetic acid);erbium;methane with MolForge

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Related Compounds

2-[[3,5-bis[carboxymethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]-methylamino]acetic acid;2-[[3,5-bis[carboxymethyl(methyl)amino]-2,4,6-trihydroxyhexyl]-methylamino]acetic acid;tris(ytterbium(2+))
CID 140673683
2-[cycloheptyl(methyl)amino]acetic acid
CID 43409736
2-[(2-hydroxycyclopentyl)-methylamino]acetic acid
CID 60885872
2-[methyl(oxetan-3-yl)amino]acetic acid
CID 82417781
2-[azetidin-3-yl(methyl)amino]acetic acid;dihydrochloride
CID 146154016
2-[methyl-(4-methylcyclohexyl)amino]acetic acid
CID 60712035
azane;2-(dimethylamino)acetic acid
CID 172828475
2-[bis(carboxymethyl)amino]acetic acid;N,N-dimethylmethanamine
CID 88838366
2-[(3,4-dimethylcyclohexyl)-methylamino]acetic acid
CID 64737986
2-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-methylamino]acetic acid
CID 54019631
4-[3-(4-carboxybutan-2-yl)-5-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]pentanoic acid
CID 118067873
2-[[1-(4-ethylphenyl)pyrrolidin-3-yl]-methylamino]acetic acid
CID 117004246

Frequently Asked Questions

What is the IUPAC name of bis(2-[[3,5-bis[carboxymethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]-methylamino]acetic acid);erbium;methane?
The IUPAC name of bis(2-[[3,5-bis[carboxymethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]-methylamino]acetic acid);erbium;methane (CID 162270387) is bis(2-[[3,5-bis[carboxymethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]-methylamino]acetic acid);erbium;methane.
What is the SMILES notation for bis(2-[[3,5-bis[carboxymethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]-methylamino]acetic acid);erbium;methane?
The canonical SMILES for bis(2-[[3,5-bis[carboxymethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]-methylamino]acetic acid);erbium;methane is C.C.CN(CC(=O)O)C1C(O)C(N(C)CC(=O)O)C(O)C(N(C)CC(=O)O)C1O.CN(CC(=O)O)C1C(O)C(N(C)CC(=O)O)C(O)C(N(C)CC(=O)O)C1O.[Er].[Er].[Er].
What is the InChIKey of bis(2-[[3,5-bis[carboxymethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]-methylamino]acetic acid);erbium;methane?
The InChIKey is NCIMRXUKRAWXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H27N3O9.2CH4.3Er/c2*1-16(4-7(19)20)10-13(25)11(17(2)5-8(21)22)15(27)12(14(10)26)18(3)6-9(23)24;;;;;/h2*10-15,25-27H,4-6H2,1-3H3,(H,19,20)(H,21,22)(H,23,24);2*1H4;;;.
What are the key properties of bis(2-[[3,5-bis[carboxymethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]-methylamino]acetic acid);erbium;methane?
bis(2-[[3,5-bis[carboxymethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]-methylamino]acetic acid);erbium;methane has a molecular weight of 1320.65 g/mol, XLogP of -6.25, 18 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[[3,5-bis[carboxymethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]-methylamino]acetic acid);erbium;methane is sourced from PubChem (CID 162270387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).