(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;manganese(2+);dichloride

C23H39Cl2MnN5 — CID 503947

IUPAC(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;manganese(2+);dichloride
SMILESC[C@@H]1N[C@@H]2CCCC[C@H]2NCCN[C@@H]2CCCC[C@H]2N[C@@H](C)c2cccc1n2.[Cl-].[Cl-].[Mn+2]
InChIInChI=1S/C23H39N5.2ClH.Mn/c1-16-18-12-7-13-19(28-18)17(2)27-23-11-6-4-9-21(23)25-15-14-24-20-8-3-5-10-22(20)26-16;;;/h7,12-13,16-17,20-27H,3-6,8-11,14-15H2,1-2H3;2*1H;/q;;;+2/p-2/t16-,17-,20+,21+,22+,23+;;;/m0.../s1
InChIKeySGKGFJLYKFOYDK-XBUZOHRTSA-L
MW511.44 g/mol
LogP-2.80
Rot. Bonds

About (2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;manganese(2+);dichloride

(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;manganese(2+);dichloride (PubChem CID 503947) has the molecular formula C23H39Cl2MnN5 and a molecular weight of 511.44 g/mol. Its IUPAC name is (2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;manganese(2+);dichloride.

Molecular Properties

Compound Name(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;manganese(2+);dichloride
PubChem CID503947
Molecular FormulaC23H39Cl2MnN5
Molecular Weight511.44 g/mol
Exact Mass510.20
IUPAC Name(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;manganese(2+);dichloride
SMILESC[C@@H]1N[C@@H]2CCCC[C@H]2NCCN[C@@H]2CCCC[C@H]2N[C@@H](C)c2cccc1n2.[Cl-].[Cl-].[Mn+2]
InChIInChI=1S/C23H39N5.2ClH.Mn/c1-16-18-12-7-13-19(28-18)17(2)27-23-11-6-4-9-21(23)25-15-14-24-20-8-3-5-10-22(20)26-16;;;/h7,12-13,16-17,20-27H,3-6,8-11,14-15H2,1-2H3;2*1H;/q;;;+2/p-2/t16-,17-,20+,21+,22+,23+;;;/m0.../s1
InChIKeySGKGFJLYKFOYDK-XBUZOHRTSA-L
XLogP-2.80
TPSA61.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.44
LogP ≤ 5-2.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;manganese(2+);dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;manganese(2+);dichloride?
The IUPAC name of (2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;manganese(2+);dichloride (CID 503947) is (2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;manganese(2+);dichloride.
What is the SMILES notation for (2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;manganese(2+);dichloride?
The canonical SMILES for (2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;manganese(2+);dichloride is C[C@@H]1N[C@@H]2CCCC[C@H]2NCCN[C@@H]2CCCC[C@H]2N[C@@H](C)c2cccc1n2.[Cl-].[Cl-].[Mn+2].
What is the InChIKey of (2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;manganese(2+);dichloride?
The InChIKey is SGKGFJLYKFOYDK-XBUZOHRTSA-L. The full InChI is InChI=1S/C23H39N5.2ClH.Mn/c1-16-18-12-7-13-19(28-18)17(2)27-23-11-6-4-9-21(23)25-15-14-24-20-8-3-5-10-22(20)26-16;;;/h7,12-13,16-17,20-27H,3-6,8-11,14-15H2,1-2H3;2*1H;/q;;;+2/p-2/t16-,17-,20+,21+,22+,23+;;;/m0.../s1.
What are the key properties of (2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;manganese(2+);dichloride?
(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;manganese(2+);dichloride has a molecular weight of 511.44 g/mol, XLogP of -2.80, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;manganese(2+);dichloride is sourced from PubChem (CID 503947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).