2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese

C15H22MnN4O4 — CID 140596228

IUPAC2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese
SMILESO=C(O)CN1CCNCCN(CC(=O)O)Cc2cccc(n2)C1.[Mn]
InChIInChI=1S/C15H22N4O4.Mn/c20-14(21)10-18-6-4-16-5-7-19(11-15(22)23)9-13-3-1-2-12(8-18)17-13;/h1-3,16H,4-11H2,(H,20,21)(H,22,23);
InChIKeyALCCRCORMWIKMV-UHFFFAOYSA-N
MW377.30 g/mol
LogP-0.54
Rot. Bonds4

About 2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese

2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese (PubChem CID 140596228) has the molecular formula C15H22MnN4O4 and a molecular weight of 377.30 g/mol. Its IUPAC name is 2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese.

Molecular Properties

Compound Name2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese
PubChem CID140596228
Molecular FormulaC15H22MnN4O4
Molecular Weight377.30 g/mol
Exact Mass377.10
IUPAC Name2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese
SMILESO=C(O)CN1CCNCCN(CC(=O)O)Cc2cccc(n2)C1.[Mn]
InChIInChI=1S/C15H22N4O4.Mn/c20-14(21)10-18-6-4-16-5-7-19(11-15(22)23)9-13-3-1-2-12(8-18)17-13;/h1-3,16H,4-11H2,(H,20,21)(H,22,23);
InChIKeyALCCRCORMWIKMV-UHFFFAOYSA-N
XLogP-0.54
TPSA106.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[9-(carboxymethyl)-6-propan-2-yl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid
CID 177080556
2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;ethane
CID 166074887
2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;methanamine
CID 177035894
6-[[3-(carboxymethyl)-9-[(6-carboxy-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;europium(3+)
CID 155767595
2-piperazin-1-ylacetic acid;dihydrochloride
CID 53433190
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride
CID 154804834
2-[3,9-bis(carboxylatomethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate;thulium(3+)
CID 46241613
ethane;2-piperazin-1-ylacetic acid
CID 143723779
trisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride
CID 174236195
2-[13-amino-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
CID 18517251
4-(4-aminophenyl)-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]butanoic acid
CID 58455067
2-[4-(4-piperazin-1-yl-1H-benzimidazol-2-yl)piperidin-1-yl]acetic acid
CID 18783850

Frequently Asked Questions

What is the IUPAC name of 2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese?
The IUPAC name of 2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese (CID 140596228) is 2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese.
What is the SMILES notation for 2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese?
The canonical SMILES for 2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese is O=C(O)CN1CCNCCN(CC(=O)O)Cc2cccc(n2)C1.[Mn].
What is the InChIKey of 2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese?
The InChIKey is ALCCRCORMWIKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4.Mn/c20-14(21)10-18-6-4-16-5-7-19(11-15(22)23)9-13-3-1-2-12(8-18)17-13;/h1-3,16H,4-11H2,(H,20,21)(H,22,23);.
What are the key properties of 2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese?
2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese has a molecular weight of 377.30 g/mol, XLogP of -0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese is sourced from PubChem (CID 140596228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).