2-benzyl-1,4,7,10,13-pentazacyclopentadecane;dichloromanganese

C17H31Cl2MnN5 — CID 59891255

IUPAC2-benzyl-1,4,7,10,13-pentazacyclopentadecane;dichloromanganese
SMILESCl[Mn]Cl.c1ccc(CC2CNCCNCCNCCNCCN2)cc1
InChIInChI=1S/C17H31N5.2ClH.Mn/c1-2-4-16(5-3-1)14-17-15-21-11-10-19-7-6-18-8-9-20-12-13-22-17;;;/h1-5,17-22H,6-15H2;2*1H;/q;;;+2/p-2
InChIKeyNETGKCMFYFGDMC-UHFFFAOYSA-L
MW431.31 g/mol
LogP0.94
Rot. Bonds2

About 2-benzyl-1,4,7,10,13-pentazacyclopentadecane;dichloromanganese

2-benzyl-1,4,7,10,13-pentazacyclopentadecane;dichloromanganese (PubChem CID 59891255) has the molecular formula C17H31Cl2MnN5 and a molecular weight of 431.31 g/mol. Its IUPAC name is 2-benzyl-1,4,7,10,13-pentazacyclopentadecane;dichloromanganese.

Molecular Properties

Compound Name2-benzyl-1,4,7,10,13-pentazacyclopentadecane;dichloromanganese
PubChem CID59891255
Molecular FormulaC17H31Cl2MnN5
Molecular Weight431.31 g/mol
Exact Mass430.13
IUPAC Name2-benzyl-1,4,7,10,13-pentazacyclopentadecane;dichloromanganese
SMILESCl[Mn]Cl.c1ccc(CC2CNCCNCCNCCNCCN2)cc1
InChIInChI=1S/C17H31N5.2ClH.Mn/c1-2-4-16(5-3-1)14-17-15-21-11-10-19-7-6-18-8-9-20-12-13-22-17;;;/h1-5,17-22H,6-15H2;2*1H;/q;;;+2/p-2
InChIKeyNETGKCMFYFGDMC-UHFFFAOYSA-L
XLogP0.94
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 50.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 15386758
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CID 67602755
2-(1,4,7,10,13-pentazacyclopentadec-2-ylmethyl)phenol
CID 21338454
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2-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
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CID 68665120

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,4,7,10,13-pentazacyclopentadecane;dichloromanganese?
The IUPAC name of 2-benzyl-1,4,7,10,13-pentazacyclopentadecane;dichloromanganese (CID 59891255) is 2-benzyl-1,4,7,10,13-pentazacyclopentadecane;dichloromanganese.
What is the SMILES notation for 2-benzyl-1,4,7,10,13-pentazacyclopentadecane;dichloromanganese?
The canonical SMILES for 2-benzyl-1,4,7,10,13-pentazacyclopentadecane;dichloromanganese is Cl[Mn]Cl.c1ccc(CC2CNCCNCCNCCNCCN2)cc1.
What is the InChIKey of 2-benzyl-1,4,7,10,13-pentazacyclopentadecane;dichloromanganese?
The InChIKey is NETGKCMFYFGDMC-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H31N5.2ClH.Mn/c1-2-4-16(5-3-1)14-17-15-21-11-10-19-7-6-18-8-9-20-12-13-22-17;;;/h1-5,17-22H,6-15H2;2*1H;/q;;;+2/p-2.
What are the key properties of 2-benzyl-1,4,7,10,13-pentazacyclopentadecane;dichloromanganese?
2-benzyl-1,4,7,10,13-pentazacyclopentadecane;dichloromanganese has a molecular weight of 431.31 g/mol, XLogP of 0.94, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,4,7,10,13-pentazacyclopentadecane;dichloromanganese is sourced from PubChem (CID 59891255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).