trisodium;2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+)

C22H27MnN4Na3O14P2 — CID 146019693

IUPACtrisodium;2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+)
SMILESCc1ncc(COP(=O)([O-])[O-])c(CN(CCN(CC(=O)[O-])Cc2c(COP(=O)([O-])[O-])cnc(C)c2O)CC(=O)[O-])c1O.[H+].[Mn+2].[Na+].[Na+].[Na+]
InChIInChI=1S/C22H32N4O14P2.Mn.3Na/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)32;;;;/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38);;;;/q;+2;3*+1/p-5
InChIKeyBENFPBJLMUIGGD-UHFFFAOYSA-I
MW757.33 g/mol
LogP-13.88
Rot. Bonds17

About trisodium;2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+)

trisodium;2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+) (PubChem CID 146019693) has the molecular formula C22H27MnN4Na3O14P2 and a molecular weight of 757.33 g/mol. Its IUPAC name is trisodium;2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+).

Molecular Properties

Compound Nametrisodium;2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+)
PubChem CID146019693
Molecular FormulaC22H27MnN4Na3O14P2
Molecular Weight757.33 g/mol
Exact Mass757.01
IUPAC Nametrisodium;2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+)
SMILESCc1ncc(COP(=O)([O-])[O-])c(CN(CCN(CC(=O)[O-])Cc2c(COP(=O)([O-])[O-])cnc(C)c2O)CC(=O)[O-])c1O.[H+].[Mn+2].[Na+].[Na+].[Na+]
InChIInChI=1S/C22H32N4O14P2.Mn.3Na/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)32;;;;/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38);;;;/q;+2;3*+1/p-5
InChIKeyBENFPBJLMUIGGD-UHFFFAOYSA-I
XLogP-13.88
TPSA297.82 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.33
LogP ≤ 5-13.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trisodium;2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+)?
The IUPAC name of trisodium;2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+) (CID 146019693) is trisodium;2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+).
What is the SMILES notation for trisodium;2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+)?
The canonical SMILES for trisodium;2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+) is Cc1ncc(COP(=O)([O-])[O-])c(CN(CCN(CC(=O)[O-])Cc2c(COP(=O)([O-])[O-])cnc(C)c2O)CC(=O)[O-])c1O.[H+].[Mn+2].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+)?
The InChIKey is BENFPBJLMUIGGD-UHFFFAOYSA-I. The full InChI is InChI=1S/C22H32N4O14P2.Mn.3Na/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)32;;;;/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38);;;;/q;+2;3*+1/p-5.
What are the key properties of trisodium;2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+)?
trisodium;2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+) has a molecular weight of 757.33 g/mol, XLogP of -13.88, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+) is sourced from PubChem (CID 146019693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).