carbon dioxide;dichloromanganese;(4R,9R,14R,19R)-24-pentyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene-23-carboxylic acid

C28H45Cl2MnN5O4 — CID 162301419

IUPACcarbon dioxide;dichloromanganese;(4R,9R,14R,19R)-24-pentyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene-23-carboxylic acid
SMILESCCCCCc1cc2nc(c1C(=O)O)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2.Cl[Mn]Cl.O=C=O
InChIInChI=1S/C27H45N5O2.CO2.2ClH.Mn/c1-2-3-4-9-19-16-20-17-30-23-12-7-5-10-21(23)28-14-15-29-22-11-6-8-13-24(22)31-18-25(32-20)26(19)27(33)34;2-1-3;;;/h16,21-24,28-31H,2-15,17-18H2,1H3,(H,33,34);;2*1H;/q;;;;+2/p-2/t21-,22-,23-,24-;;;;/m1..../s1
InChIKeyLEAGDDLSIAFPBJ-WZKYTSAHSA-L
MW641.54 g/mol
LogP4.30
Rot. Bonds5

About carbon dioxide;dichloromanganese;(4R,9R,14R,19R)-24-pentyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene-23-carboxylic acid

carbon dioxide;dichloromanganese;(4R,9R,14R,19R)-24-pentyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene-23-carboxylic acid (PubChem CID 162301419) has the molecular formula C28H45Cl2MnN5O4 and a molecular weight of 641.54 g/mol. Its IUPAC name is carbon dioxide;dichloromanganese;(4R,9R,14R,19R)-24-pentyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene-23-carboxylic acid.

Molecular Properties

Compound Namecarbon dioxide;dichloromanganese;(4R,9R,14R,19R)-24-pentyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene-23-carboxylic acid
PubChem CID162301419
Molecular FormulaC28H45Cl2MnN5O4
Molecular Weight641.54 g/mol
Exact Mass640.22
IUPAC Namecarbon dioxide;dichloromanganese;(4R,9R,14R,19R)-24-pentyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene-23-carboxylic acid
SMILESCCCCCc1cc2nc(c1C(=O)O)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2.Cl[Mn]Cl.O=C=O
InChIInChI=1S/C27H45N5O2.CO2.2ClH.Mn/c1-2-3-4-9-19-16-20-17-30-23-12-7-5-10-21(23)28-14-15-29-22-11-6-8-13-24(22)31-18-25(32-20)26(19)27(33)34;2-1-3;;;/h16,21-24,28-31H,2-15,17-18H2,1H3,(H,33,34);;2*1H;/q;;;;+2/p-2/t21-,22-,23-,24-;;;;/m1..../s1
InChIKeyLEAGDDLSIAFPBJ-WZKYTSAHSA-L
XLogP4.30
TPSA132.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.54
LogP ≤ 54.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze carbon dioxide;dichloromanganese;(4R,9R,14R,19R)-24-pentyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene-23-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;dichloromanganese;(4R,9R,14R,19R)-24-pentyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene-23-carboxylic acid?
The IUPAC name of carbon dioxide;dichloromanganese;(4R,9R,14R,19R)-24-pentyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene-23-carboxylic acid (CID 162301419) is carbon dioxide;dichloromanganese;(4R,9R,14R,19R)-24-pentyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene-23-carboxylic acid.
What is the SMILES notation for carbon dioxide;dichloromanganese;(4R,9R,14R,19R)-24-pentyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene-23-carboxylic acid?
The canonical SMILES for carbon dioxide;dichloromanganese;(4R,9R,14R,19R)-24-pentyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene-23-carboxylic acid is CCCCCc1cc2nc(c1C(=O)O)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2.Cl[Mn]Cl.O=C=O.
What is the InChIKey of carbon dioxide;dichloromanganese;(4R,9R,14R,19R)-24-pentyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene-23-carboxylic acid?
The InChIKey is LEAGDDLSIAFPBJ-WZKYTSAHSA-L. The full InChI is InChI=1S/C27H45N5O2.CO2.2ClH.Mn/c1-2-3-4-9-19-16-20-17-30-23-12-7-5-10-21(23)28-14-15-29-22-11-6-8-13-24(22)31-18-25(32-20)26(19)27(33)34;2-1-3;;;/h16,21-24,28-31H,2-15,17-18H2,1H3,(H,33,34);;2*1H;/q;;;;+2/p-2/t21-,22-,23-,24-;;;;/m1..../s1.
What are the key properties of carbon dioxide;dichloromanganese;(4R,9R,14R,19R)-24-pentyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene-23-carboxylic acid?
carbon dioxide;dichloromanganese;(4R,9R,14R,19R)-24-pentyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene-23-carboxylic acid has a molecular weight of 641.54 g/mol, XLogP of 4.30, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;dichloromanganese;(4R,9R,14R,19R)-24-pentyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene-23-carboxylic acid is sourced from PubChem (CID 162301419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).