dichloromanganese;methyl 2-[[(14R,19R)-26-aza-3,10,13,20-tetrazanidatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate;molecular hydrogen

C24H41Cl2MnN5O2S-4 — CID 160766746

IUPACdichloromanganese;methyl 2-[[(14R,19R)-26-aza-3,10,13,20-tetrazanidatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate;molecular hydrogen
SMILESCOC(=O)CSc1cc2nc(c1)C[N-][C@@H]1CCCC[C@H]1[N-]CC[N-]C1CCCCC1[N-]C2.Cl[Mn]Cl.[H][H].[H][H].[H][H]
InChIInChI=1S/C24H35N5O2S.2ClH.Mn.3H2/c1-31-24(30)16-32-19-12-17-14-27-22-8-4-2-6-20(22)25-10-11-26-21-7-3-5-9-23(21)28-15-18(13-19)29-17;;;;;;/h12-13,20-23H,2-11,14-16H2,1H3;2*1H;;3*1H/q-4;;;+2;;;/p-2/t20-,21?,22-,23?;;;;;;/m1....../s1
InChIKeyCHGICVFUEXXYSV-CKBKOYOOSA-L
MW589.54 g/mol
LogP7.59
Rot. Bonds3

About dichloromanganese;methyl 2-[[(14R,19R)-26-aza-3,10,13,20-tetrazanidatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate;molecular hydrogen

dichloromanganese;methyl 2-[[(14R,19R)-26-aza-3,10,13,20-tetrazanidatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate;molecular hydrogen (PubChem CID 160766746) has the molecular formula C24H41Cl2MnN5O2S-4 and a molecular weight of 589.54 g/mol. Its IUPAC name is dichloromanganese;methyl 2-[[(14R,19R)-26-aza-3,10,13,20-tetrazanidatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate;molecular hydrogen.

Molecular Properties

Compound Namedichloromanganese;methyl 2-[[(14R,19R)-26-aza-3,10,13,20-tetrazanidatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate;molecular hydrogen
PubChem CID160766746
Molecular FormulaC24H41Cl2MnN5O2S-4
Molecular Weight589.54 g/mol
Exact Mass588.18
IUPAC Namedichloromanganese;methyl 2-[[(14R,19R)-26-aza-3,10,13,20-tetrazanidatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate;molecular hydrogen
SMILESCOC(=O)CSc1cc2nc(c1)C[N-][C@@H]1CCCC[C@H]1[N-]CC[N-]C1CCCCC1[N-]C2.Cl[Mn]Cl.[H][H].[H][H].[H][H]
InChIInChI=1S/C24H35N5O2S.2ClH.Mn.3H2/c1-31-24(30)16-32-19-12-17-14-27-22-8-4-2-6-20(22)25-10-11-26-21-7-3-5-9-23(21)28-15-18(13-19)29-17;;;;;;/h12-13,20-23H,2-11,14-16H2,1H3;2*1H;;3*1H/q-4;;;+2;;;/p-2/t20-,21?,22-,23?;;;;;;/m1....../s1
InChIKeyCHGICVFUEXXYSV-CKBKOYOOSA-L
XLogP7.59
TPSA95.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.54
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dichloromanganese;methyl 2-[[(14R,19R)-26-aza-3,10,13,20-tetrazanidatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of dichloromanganese;methyl 2-[[(14R,19R)-26-aza-3,10,13,20-tetrazanidatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate;molecular hydrogen?
The IUPAC name of dichloromanganese;methyl 2-[[(14R,19R)-26-aza-3,10,13,20-tetrazanidatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate;molecular hydrogen (CID 160766746) is dichloromanganese;methyl 2-[[(14R,19R)-26-aza-3,10,13,20-tetrazanidatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate;molecular hydrogen.
What is the SMILES notation for dichloromanganese;methyl 2-[[(14R,19R)-26-aza-3,10,13,20-tetrazanidatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate;molecular hydrogen?
The canonical SMILES for dichloromanganese;methyl 2-[[(14R,19R)-26-aza-3,10,13,20-tetrazanidatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate;molecular hydrogen is COC(=O)CSc1cc2nc(c1)C[N-][C@@H]1CCCC[C@H]1[N-]CC[N-]C1CCCCC1[N-]C2.Cl[Mn]Cl.[H][H].[H][H].[H][H].
What is the InChIKey of dichloromanganese;methyl 2-[[(14R,19R)-26-aza-3,10,13,20-tetrazanidatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate;molecular hydrogen?
The InChIKey is CHGICVFUEXXYSV-CKBKOYOOSA-L. The full InChI is InChI=1S/C24H35N5O2S.2ClH.Mn.3H2/c1-31-24(30)16-32-19-12-17-14-27-22-8-4-2-6-20(22)25-10-11-26-21-7-3-5-9-23(21)28-15-18(13-19)29-17;;;;;;/h12-13,20-23H,2-11,14-16H2,1H3;2*1H;;3*1H/q-4;;;+2;;;/p-2/t20-,21?,22-,23?;;;;;;/m1....../s1.
What are the key properties of dichloromanganese;methyl 2-[[(14R,19R)-26-aza-3,10,13,20-tetrazanidatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate;molecular hydrogen?
dichloromanganese;methyl 2-[[(14R,19R)-26-aza-3,10,13,20-tetrazanidatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate;molecular hydrogen has a molecular weight of 589.54 g/mol, XLogP of 7.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromanganese;methyl 2-[[(14R,19R)-26-aza-3,10,13,20-tetrazanidatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate;molecular hydrogen is sourced from PubChem (CID 160766746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).