bis(dichloromanganese);2-[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]ethylcarbamoyloxy]ethyl N-[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]ethyl]carbamate

C50H82Cl4Mn2N12O4S2 — CID 59867690

About bis(dichloromanganese);2-[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]ethylcarbamoyloxy]ethyl N-[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]ethyl]carbamate

bis(dichloromanganese);2-[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]ethylcarbamoyloxy]ethyl N-[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]ethyl]carbamate (PubChem CID 59867690) has the molecular formula C50H82Cl4Mn2N12O4S2 and a molecular weight of 1231.11 g/mol. Its IUPAC name is bis(dichloromanganese);2-[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]ethylcarbamoyloxy]ethyl N-[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]ethyl]carbamate.

Molecular Properties

• Compound Name: bis(dichloromanganese);2-[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]ethylcarbamoyloxy]ethyl N-[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]ethyl]carbamate
• PubChem CID: 59867690
• Molecular Formula: C50H82Cl4Mn2N12O4S2
• Molecular Weight: 1231.11 g/mol
• Exact Mass: 1228.35
• IUPAC Name: bis(dichloromanganese);2-[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]ethylcarbamoyloxy]ethyl N-[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]ethyl]carbamate
• SMILES: Cl[Mn]Cl.Cl[Mn]Cl.O=C(NCCSc1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2)OCCOC(=O)NCCSc1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2
• InChI: InChI=1S/C50H82N12O4S2.4ClH.2Mn/c63-49(55-21-25-67-39-27-35-31-57-45-13-5-1-9-41(45)51-17-18-52-42-10-2-6-14-46(42)58-32-36(28-39)61-35)65-23-24-66-50(64)56-22-26-68-40-29-37-33-59-47-15-7-3-11-43(47)53-19-20-54-44-12-4-8-16-48(44)60-34-38(30-40)62-37;;;;;;/h27-30,41-48,51-54,57-60H,1-26,31-34H2,(H,55,63)(H,56,64);4*1H;;/q;;;;;2*+2/p-4/t41-,42-,43-,44-,45-,46-,47-,48-;;;;;;/m1....../s1
• InChIKey: LROCXMRVMLVNER-GPJDHNJPSA-J
• XLogP: 7.56
• TPSA: 198.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1231.11
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(dichloromanganese);2-[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]ethylcarbamoyloxy]ethyl N-[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]ethyl]carbamate?

The IUPAC name of bis(dichloromanganese);2-[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]ethylcarbamoyloxy]ethyl N-[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]ethyl]carbamate (CID 59867690) is bis(dichloromanganese);2-[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]ethylcarbamoyloxy]ethyl N-[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]ethyl]carbamate.

What is the SMILES notation for bis(dichloromanganese);2-[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]ethylcarbamoyloxy]ethyl N-[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]ethyl]carbamate?

The canonical SMILES for bis(dichloromanganese);2-[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]ethylcarbamoyloxy]ethyl N-[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]ethyl]carbamate is Cl[Mn]Cl.Cl[Mn]Cl.O=C(NCCSc1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2)OCCOC(=O)NCCSc1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2.

What is the InChIKey of bis(dichloromanganese);2-[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]ethylcarbamoyloxy]ethyl N-[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]ethyl]carbamate?

The InChIKey is LROCXMRVMLVNER-GPJDHNJPSA-J. The full InChI is InChI=1S/C50H82N12O4S2.4ClH.2Mn/c63-49(55-21-25-67-39-27-35-31-57-45-13-5-1-9-41(45)51-17-18-52-42-10-2-6-14-46(42)58-32-36(28-39)61-35)65-23-24-66-50(64)56-22-26-68-40-29-37-33-59-47-15-7-3-11-43(47)53-19-20-54-44-12-4-8-16-48(44)60-34-38(30-40)62-37;;;;;;/h27-30,41-48,51-54,57-60H,1-26,31-34H2,(H,55,63)(H,56,64);4*1H;;/q;;;;;2*+2/p-4/t41-,42-,43-,44-,45-,46-,47-,48-;;;;;;/m1....../s1.

What are the key properties of bis(dichloromanganese);2-[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]ethylcarbamoyloxy]ethyl N-[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]ethyl]carbamate?

bis(dichloromanganese);2-[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]ethylcarbamoyloxy]ethyl N-[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]ethyl]carbamate has a molecular weight of 1231.11 g/mol, XLogP of 7.56, 11 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(dichloromanganese);2-[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]ethylcarbamoyloxy]ethyl N-[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]ethyl]carbamate is sourced from PubChem (CID 59867690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).