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]ethanamine;dichloromanganese;molecular hydrogen

C23H42Cl2MnN6S-4 — CID 159570280

IUPAC2-[[(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]ethanamine;dichloromanganese;molecular hydrogen
SMILESCl[Mn]Cl.NCCSc1cc2nc(c1)C[N-][C@@H]1CCCC[C@H]1[N-]CC[N-]C1CCCCC1[N-]C2.[H][H].[H][H].[H][H]
InChIInChI=1S/C23H36N6S.2ClH.Mn.3H2/c24-9-12-30-19-13-17-15-27-22-7-3-1-5-20(22)25-10-11-26-21-6-2-4-8-23(21)28-16-18(14-19)29-17;;;;;;/h13-14,20-23H,1-12,15-16,24H2;2*1H;;3*1H/q-4;;;+2;;;/p-2/t20-,21?,22-,23?;;;;;;/m1....../s1
InChIKeyDSPAWSBBUCDLPI-CKBKOYOOSA-L
MW560.54 g/mol
LogP7.38
Rot. Bonds3

About 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]ethanamine;dichloromanganese;molecular hydrogen

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]ethanamine;dichloromanganese;molecular hydrogen (PubChem CID 159570280) has the molecular formula C23H42Cl2MnN6S-4 and a molecular weight of 560.54 g/mol. Its IUPAC name is 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]ethanamine;dichloromanganese;molecular hydrogen.

Molecular Properties

Compound Name2-[[(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]ethanamine;dichloromanganese;molecular hydrogen
PubChem CID159570280
Molecular FormulaC23H42Cl2MnN6S-4
Molecular Weight560.54 g/mol
Exact Mass559.20
IUPAC Name2-[[(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]ethanamine;dichloromanganese;molecular hydrogen
SMILESCl[Mn]Cl.NCCSc1cc2nc(c1)C[N-][C@@H]1CCCC[C@H]1[N-]CC[N-]C1CCCCC1[N-]C2.[H][H].[H][H].[H][H]
InChIInChI=1S/C23H36N6S.2ClH.Mn.3H2/c24-9-12-30-19-13-17-15-27-22-7-3-1-5-20(22)25-10-11-26-21-6-2-4-8-23(21)28-16-18(14-19)29-17;;;;;;/h13-14,20-23H,1-12,15-16,24H2;2*1H;;3*1H/q-4;;;+2;;;/p-2/t20-,21?,22-,23?;;;;;;/m1....../s1
InChIKeyDSPAWSBBUCDLPI-CKBKOYOOSA-L
XLogP7.38
TPSA95.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.54
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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]ethanamine;dichloromanganese;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]ethanamine;dichloromanganese;molecular hydrogen?
The IUPAC name of 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]ethanamine;dichloromanganese;molecular hydrogen (CID 159570280) is 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]ethanamine;dichloromanganese;molecular hydrogen.
What is the SMILES notation for 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]ethanamine;dichloromanganese;molecular hydrogen?
The canonical SMILES for 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]ethanamine;dichloromanganese;molecular hydrogen is Cl[Mn]Cl.NCCSc1cc2nc(c1)C[N-][C@@H]1CCCC[C@H]1[N-]CC[N-]C1CCCCC1[N-]C2.[H][H].[H][H].[H][H].
What is the InChIKey of 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]ethanamine;dichloromanganese;molecular hydrogen?
The InChIKey is DSPAWSBBUCDLPI-CKBKOYOOSA-L. The full InChI is InChI=1S/C23H36N6S.2ClH.Mn.3H2/c24-9-12-30-19-13-17-15-27-22-7-3-1-5-20(22)25-10-11-26-21-6-2-4-8-23(21)28-16-18(14-19)29-17;;;;;;/h13-14,20-23H,1-12,15-16,24H2;2*1H;;3*1H/q-4;;;+2;;;/p-2/t20-,21?,22-,23?;;;;;;/m1....../s1.
What are the key properties of 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]ethanamine;dichloromanganese;molecular hydrogen?
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]ethanamine;dichloromanganese;molecular hydrogen has a molecular weight of 560.54 g/mol, XLogP of 7.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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]ethanamine;dichloromanganese;molecular hydrogen is sourced from PubChem (CID 159570280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).