dichloromanganese;methyl-[3-(4-octyl-4,8-diaza-1-azoniabicyclo[6.2.1]undecan-1-yl)propyl]azanide

C20H42Cl2MnN4 — CID 59584832

IUPACdichloromanganese;methyl-[3-(4-octyl-4,8-diaza-1-azoniabicyclo[6.2.1]undecan-1-yl)propyl]azanide
SMILESCCCCCCCCN1CCCN2CC[N+](CCC[N-]C)(CC1)C2.Cl[Mn]Cl
InChIInChI=1S/C20H42N4.2ClH.Mn/c1-3-4-5-6-7-8-12-22-13-10-14-23-16-19-24(20-23,18-15-22)17-9-11-21-2;;;/h3-20H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyMAXJMVSZDUAOSL-UHFFFAOYSA-L
MW464.43 g/mol
LogP4.91
Rot. Bonds11

About dichloromanganese;methyl-[3-(4-octyl-4,8-diaza-1-azoniabicyclo[6.2.1]undecan-1-yl)propyl]azanide

dichloromanganese;methyl-[3-(4-octyl-4,8-diaza-1-azoniabicyclo[6.2.1]undecan-1-yl)propyl]azanide (PubChem CID 59584832) has the molecular formula C20H42Cl2MnN4 and a molecular weight of 464.43 g/mol. Its IUPAC name is dichloromanganese;methyl-[3-(4-octyl-4,8-diaza-1-azoniabicyclo[6.2.1]undecan-1-yl)propyl]azanide.

Molecular Properties

Compound Namedichloromanganese;methyl-[3-(4-octyl-4,8-diaza-1-azoniabicyclo[6.2.1]undecan-1-yl)propyl]azanide
PubChem CID59584832
Molecular FormulaC20H42Cl2MnN4
Molecular Weight464.43 g/mol
Exact Mass463.22
IUPAC Namedichloromanganese;methyl-[3-(4-octyl-4,8-diaza-1-azoniabicyclo[6.2.1]undecan-1-yl)propyl]azanide
SMILESCCCCCCCCN1CCCN2CC[N+](CCC[N-]C)(CC1)C2.Cl[Mn]Cl
InChIInChI=1S/C20H42N4.2ClH.Mn/c1-3-4-5-6-7-8-12-22-13-10-14-23-16-19-24(20-23,18-15-22)17-9-11-21-2;;;/h3-20H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyMAXJMVSZDUAOSL-UHFFFAOYSA-L
XLogP4.91
TPSA20.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dichloromanganese;methyl-[3-(4-octyl-4,8-diaza-1-azoniabicyclo[6.2.1]undecan-1-yl)propyl]azanide?
The IUPAC name of dichloromanganese;methyl-[3-(4-octyl-4,8-diaza-1-azoniabicyclo[6.2.1]undecan-1-yl)propyl]azanide (CID 59584832) is dichloromanganese;methyl-[3-(4-octyl-4,8-diaza-1-azoniabicyclo[6.2.1]undecan-1-yl)propyl]azanide.
What is the SMILES notation for dichloromanganese;methyl-[3-(4-octyl-4,8-diaza-1-azoniabicyclo[6.2.1]undecan-1-yl)propyl]azanide?
The canonical SMILES for dichloromanganese;methyl-[3-(4-octyl-4,8-diaza-1-azoniabicyclo[6.2.1]undecan-1-yl)propyl]azanide is CCCCCCCCN1CCCN2CC[N+](CCC[N-]C)(CC1)C2.Cl[Mn]Cl.
What is the InChIKey of dichloromanganese;methyl-[3-(4-octyl-4,8-diaza-1-azoniabicyclo[6.2.1]undecan-1-yl)propyl]azanide?
The InChIKey is MAXJMVSZDUAOSL-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H42N4.2ClH.Mn/c1-3-4-5-6-7-8-12-22-13-10-14-23-16-19-24(20-23,18-15-22)17-9-11-21-2;;;/h3-20H2,1-2H3;2*1H;/q;;;+2/p-2.
What are the key properties of dichloromanganese;methyl-[3-(4-octyl-4,8-diaza-1-azoniabicyclo[6.2.1]undecan-1-yl)propyl]azanide?
dichloromanganese;methyl-[3-(4-octyl-4,8-diaza-1-azoniabicyclo[6.2.1]undecan-1-yl)propyl]azanide has a molecular weight of 464.43 g/mol, XLogP of 4.91, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromanganese;methyl-[3-(4-octyl-4,8-diaza-1-azoniabicyclo[6.2.1]undecan-1-yl)propyl]azanide is sourced from PubChem (CID 59584832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).