dichloromanganese;ethyl 2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate

C25H41Cl2MnN5O2S — CID 59383849

IUPACdichloromanganese;ethyl 2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2.Cl[Mn]Cl
InChIInChI=1S/C25H41N5O2S.2ClH.Mn/c1-2-32-25(31)17-33-20-13-18-15-28-23-9-5-3-7-21(23)26-11-12-27-22-8-4-6-10-24(22)29-16-19(14-20)30-18;;;/h13-14,21-24,26-29H,2-12,15-17H2,1H3;2*1H;/q;;;+2/p-2/t21-,22-,23-,24-;;;/m1.../s1
InChIKeyUCXQWNNEBNTOFV-KFMKQTIHSA-L
MW601.55 g/mol
LogP4.11
Rot. Bonds4

About dichloromanganese;ethyl 2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate

dichloromanganese;ethyl 2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate (PubChem CID 59383849) has the molecular formula C25H41Cl2MnN5O2S and a molecular weight of 601.55 g/mol. Its IUPAC name is dichloromanganese;ethyl 2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate.

Molecular Properties

Compound Namedichloromanganese;ethyl 2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate
PubChem CID59383849
Molecular FormulaC25H41Cl2MnN5O2S
Molecular Weight601.55 g/mol
Exact Mass600.17
IUPAC Namedichloromanganese;ethyl 2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2.Cl[Mn]Cl
InChIInChI=1S/C25H41N5O2S.2ClH.Mn/c1-2-32-25(31)17-33-20-13-18-15-28-23-9-5-3-7-21(23)26-11-12-27-22-8-4-6-10-24(22)29-16-19(14-20)30-18;;;/h13-14,21-24,26-29H,2-12,15-17H2,1H3;2*1H;/q;;;+2/p-2/t21-,22-,23-,24-;;;/m1.../s1
InChIKeyUCXQWNNEBNTOFV-KFMKQTIHSA-L
XLogP4.11
TPSA87.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.55
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze dichloromanganese;ethyl 2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dichloromanganese;ethyl 2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate?
The IUPAC name of dichloromanganese;ethyl 2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate (CID 59383849) is dichloromanganese;ethyl 2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate.
What is the SMILES notation for dichloromanganese;ethyl 2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate?
The canonical SMILES for dichloromanganese;ethyl 2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate is CCOC(=O)CSc1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2.Cl[Mn]Cl.
What is the InChIKey of dichloromanganese;ethyl 2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate?
The InChIKey is UCXQWNNEBNTOFV-KFMKQTIHSA-L. The full InChI is InChI=1S/C25H41N5O2S.2ClH.Mn/c1-2-32-25(31)17-33-20-13-18-15-28-23-9-5-3-7-21(23)26-11-12-27-22-8-4-6-10-24(22)29-16-19(14-20)30-18;;;/h13-14,21-24,26-29H,2-12,15-17H2,1H3;2*1H;/q;;;+2/p-2/t21-,22-,23-,24-;;;/m1.../s1.
What are the key properties of dichloromanganese;ethyl 2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate?
dichloromanganese;ethyl 2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate has a molecular weight of 601.55 g/mol, XLogP of 4.11, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromanganese;ethyl 2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate is sourced from PubChem (CID 59383849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).