tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;manganese(2+)

C90H90Cl2Mn2N12O18+2 — CID 162299810

IUPACtris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;manganese(2+)
SMILESCl[Mn]Cl.O=C(O)CN(CCN(CC(=O)O)[C@H](c1ccccn1)c1ccccc1O)C(c1ccccn1)c1ccccc1O.O=C(O)CN(CCN(CC(=O)O)[C@H](c1ccccn1)c1ccccc1O)C(c1ccccn1)c1ccccc1O.O=C(O)CN(CCN(CC(=O)O)[C@H](c1ccccn1)c1ccccc1O)C(c1ccccn1)c1ccccc1O.[Mn+2]
InChIInChI=1S/3C30H30N4O6.2ClH.2Mn/c3*35-25-13-3-1-9-21(25)29(23-11-5-7-15-31-23)33(19-27(37)38)17-18-34(20-28(39)40)30(24-12-6-8-16-32-24)22-10-2-4-14-26(22)36;;;;/h3*1-16,29-30,35-36H,17-20H2,(H,37,38)(H,39,40);2*1H;;/q;;;;;2*+2/p-2/t3*29-,30?;;;;/m000..../s1
InChIKeyZLNOQBGKTPNUGK-IFJYQABYSA-L
MW1808.56 g/mol
LogP11.99
Rot. Bonds39

About tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;manganese(2+)

tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;manganese(2+) (PubChem CID 162299810) has the molecular formula C90H90Cl2Mn2N12O18+2 and a molecular weight of 1808.56 g/mol. Its IUPAC name is tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;manganese(2+).

Molecular Properties

Compound Nametris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;manganese(2+)
PubChem CID162299810
Molecular FormulaC90H90Cl2Mn2N12O18+2
Molecular Weight1808.56 g/mol
Exact Mass1806.46
IUPAC Nametris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;manganese(2+)
SMILESCl[Mn]Cl.O=C(O)CN(CCN(CC(=O)O)[C@H](c1ccccn1)c1ccccc1O)C(c1ccccn1)c1ccccc1O.O=C(O)CN(CCN(CC(=O)O)[C@H](c1ccccn1)c1ccccc1O)C(c1ccccn1)c1ccccc1O.O=C(O)CN(CCN(CC(=O)O)[C@H](c1ccccn1)c1ccccc1O)C(c1ccccn1)c1ccccc1O.[Mn+2]
InChIInChI=1S/3C30H30N4O6.2ClH.2Mn/c3*35-25-13-3-1-9-21(25)29(23-11-5-7-15-31-23)33(19-27(37)38)17-18-34(20-28(39)40)30(24-12-6-8-16-32-24)22-10-2-4-14-26(22)36;;;;/h3*1-16,29-30,35-36H,17-20H2,(H,37,38)(H,39,40);2*1H;;/q;;;;;2*+2/p-2/t3*29-,30?;;;;/m000..../s1
InChIKeyZLNOQBGKTPNUGK-IFJYQABYSA-L
XLogP11.99
TPSA441.96 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds39
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001808.56
LogP ≤ 511.99
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;manganese(2+)?
The IUPAC name of tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;manganese(2+) (CID 162299810) is tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;manganese(2+).
What is the SMILES notation for tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;manganese(2+)?
The canonical SMILES for tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;manganese(2+) is Cl[Mn]Cl.O=C(O)CN(CCN(CC(=O)O)[C@H](c1ccccn1)c1ccccc1O)C(c1ccccn1)c1ccccc1O.O=C(O)CN(CCN(CC(=O)O)[C@H](c1ccccn1)c1ccccc1O)C(c1ccccn1)c1ccccc1O.O=C(O)CN(CCN(CC(=O)O)[C@H](c1ccccn1)c1ccccc1O)C(c1ccccn1)c1ccccc1O.[Mn+2].
What is the InChIKey of tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;manganese(2+)?
The InChIKey is ZLNOQBGKTPNUGK-IFJYQABYSA-L. The full InChI is InChI=1S/3C30H30N4O6.2ClH.2Mn/c3*35-25-13-3-1-9-21(25)29(23-11-5-7-15-31-23)33(19-27(37)38)17-18-34(20-28(39)40)30(24-12-6-8-16-32-24)22-10-2-4-14-26(22)36;;;;/h3*1-16,29-30,35-36H,17-20H2,(H,37,38)(H,39,40);2*1H;;/q;;;;;2*+2/p-2/t3*29-,30?;;;;/m000..../s1.
What are the key properties of tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;manganese(2+)?
tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;manganese(2+) has a molecular weight of 1808.56 g/mol, XLogP of 11.99, 39 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;manganese(2+) is sourced from PubChem (CID 162299810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).