2-[[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;manganese(2+)

C19H27MnN3O5+2 — CID 146898971

IUPAC2-[[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;manganese(2+)
SMILESC=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)Cc1ccccn1.[Mn+2]
InChIInChI=1S/C19H27N3O5.Mn/c1-14(23)10-21(12-18(24)25)16-7-2-3-8-17(16)22(13-19(26)27)11-15-6-4-5-9-20-15;/h4-6,9,16-17,23H,1-3,7-8,10-13H2,(H,24,25)(H,26,27);/q;+2
InChIKeyRTYOFFQHBYGODK-UHFFFAOYSA-N
MW432.38 g/mol
LogP1.74
Rot. Bonds10

About 2-[[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;manganese(2+)

2-[[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;manganese(2+) (PubChem CID 146898971) has the molecular formula C19H27MnN3O5+2 and a molecular weight of 432.38 g/mol. Its IUPAC name is 2-[[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;manganese(2+).

Molecular Properties

Compound Name2-[[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;manganese(2+)
PubChem CID146898971
Molecular FormulaC19H27MnN3O5+2
Molecular Weight432.38 g/mol
Exact Mass432.13
IUPAC Name2-[[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;manganese(2+)
SMILESC=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)Cc1ccccn1.[Mn+2]
InChIInChI=1S/C19H27N3O5.Mn/c1-14(23)10-21(12-18(24)25)16-7-2-3-8-17(16)22(13-19(26)27)11-15-6-4-5-9-20-15;/h4-6,9,16-17,23H,1-3,7-8,10-13H2,(H,24,25)(H,26,27);/q;+2
InChIKeyRTYOFFQHBYGODK-UHFFFAOYSA-N
XLogP1.74
TPSA114.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;manganese(2+)?
The IUPAC name of 2-[[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;manganese(2+) (CID 146898971) is 2-[[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;manganese(2+).
What is the SMILES notation for 2-[[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;manganese(2+)?
The canonical SMILES for 2-[[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;manganese(2+) is C=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)Cc1ccccn1.[Mn+2].
What is the InChIKey of 2-[[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;manganese(2+)?
The InChIKey is RTYOFFQHBYGODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5.Mn/c1-14(23)10-21(12-18(24)25)16-7-2-3-8-17(16)22(13-19(26)27)11-15-6-4-5-9-20-15;/h4-6,9,16-17,23H,1-3,7-8,10-13H2,(H,24,25)(H,26,27);/q;+2.
What are the key properties of 2-[[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;manganese(2+)?
2-[[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;manganese(2+) has a molecular weight of 432.38 g/mol, XLogP of 1.74, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;manganese(2+) is sourced from PubChem (CID 146898971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).