manganese(2+);bis(1,4,7,10,14-pentazacycloheptadecane);dichloride

C24H58Cl2MnN10 — CID 67604372

IUPACmanganese(2+);bis(1,4,7,10,14-pentazacycloheptadecane);dichloride
SMILESC1CNCCCNCCNCCNCCNC1.C1CNCCCNCCNCCNCCNC1.[Cl-].[Cl-].[Mn+2]
InChIInChI=1S/2C12H29N5.2ClH.Mn/c2*1-3-13-4-2-6-15-8-10-17-12-11-16-9-7-14-5-1;;;/h2*13-17H,1-12H2;2*1H;/q;;;;+2/p-2
InChIKeyKMEIHGCWDNSJGZ-UHFFFAOYSA-L
MW612.64 g/mol
LogP-8.54
Rot. Bonds

About manganese(2+);bis(1,4,7,10,14-pentazacycloheptadecane);dichloride

manganese(2+);bis(1,4,7,10,14-pentazacycloheptadecane);dichloride (PubChem CID 67604372) has the molecular formula C24H58Cl2MnN10 and a molecular weight of 612.64 g/mol. Its IUPAC name is manganese(2+);bis(1,4,7,10,14-pentazacycloheptadecane);dichloride.

Molecular Properties

Compound Namemanganese(2+);bis(1,4,7,10,14-pentazacycloheptadecane);dichloride
PubChem CID67604372
Molecular FormulaC24H58Cl2MnN10
Molecular Weight612.64 g/mol
Exact Mass611.36
IUPAC Namemanganese(2+);bis(1,4,7,10,14-pentazacycloheptadecane);dichloride
SMILESC1CNCCCNCCNCCNCCNC1.C1CNCCCNCCNCCNCCNC1.[Cl-].[Cl-].[Mn+2]
InChIInChI=1S/2C12H29N5.2ClH.Mn/c2*1-3-13-4-2-6-15-8-10-17-12-11-16-9-7-14-5-1;;;/h2*13-17H,1-12H2;2*1H;/q;;;;+2/p-2
InChIKeyKMEIHGCWDNSJGZ-UHFFFAOYSA-L
XLogP-8.54
TPSA120.30 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.64
LogP ≤ 5-8.54
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of manganese(2+);bis(1,4,7,10,14-pentazacycloheptadecane);dichloride?
The IUPAC name of manganese(2+);bis(1,4,7,10,14-pentazacycloheptadecane);dichloride (CID 67604372) is manganese(2+);bis(1,4,7,10,14-pentazacycloheptadecane);dichloride.
What is the SMILES notation for manganese(2+);bis(1,4,7,10,14-pentazacycloheptadecane);dichloride?
The canonical SMILES for manganese(2+);bis(1,4,7,10,14-pentazacycloheptadecane);dichloride is C1CNCCCNCCNCCNCCNC1.C1CNCCCNCCNCCNCCNC1.[Cl-].[Cl-].[Mn+2].
What is the InChIKey of manganese(2+);bis(1,4,7,10,14-pentazacycloheptadecane);dichloride?
The InChIKey is KMEIHGCWDNSJGZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H29N5.2ClH.Mn/c2*1-3-13-4-2-6-15-8-10-17-12-11-16-9-7-14-5-1;;;/h2*13-17H,1-12H2;2*1H;/q;;;;+2/p-2.
What are the key properties of manganese(2+);bis(1,4,7,10,14-pentazacycloheptadecane);dichloride?
manganese(2+);bis(1,4,7,10,14-pentazacycloheptadecane);dichloride has a molecular weight of 612.64 g/mol, XLogP of -8.54, 0 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(2+);bis(1,4,7,10,14-pentazacycloheptadecane);dichloride is sourced from PubChem (CID 67604372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).