dichloromanganese;methane;4-[(2S)-1,4,7,10,13-pentazacyclopentadec-2-yl]butan-1-amine

C15H38Cl2MnN6 — CID 161252729

IUPACdichloromanganese;methane;4-[(2S)-1,4,7,10,13-pentazacyclopentadec-2-yl]butan-1-amine
SMILESC.Cl[Mn]Cl.NCCCC[C@H]1CNCCNCCNCCNCCN1
InChIInChI=1S/C14H34N6.CH4.2ClH.Mn/c15-4-2-1-3-14-13-19-10-9-17-6-5-16-7-8-18-11-12-20-14;;;;/h14,16-20H,1-13,15H2;1H4;2*1H;/q;;;;+2/p-2/t14-;;;;/m0..../s1
InChIKeyVBMGPKAROAHAKU-XCYGSCDUSA-L
MW428.36 g/mol
LogP0.46
Rot. Bonds4

About dichloromanganese;methane;4-[(2S)-1,4,7,10,13-pentazacyclopentadec-2-yl]butan-1-amine

dichloromanganese;methane;4-[(2S)-1,4,7,10,13-pentazacyclopentadec-2-yl]butan-1-amine (PubChem CID 161252729) has the molecular formula C15H38Cl2MnN6 and a molecular weight of 428.36 g/mol. Its IUPAC name is dichloromanganese;methane;4-[(2S)-1,4,7,10,13-pentazacyclopentadec-2-yl]butan-1-amine.

Molecular Properties

Compound Namedichloromanganese;methane;4-[(2S)-1,4,7,10,13-pentazacyclopentadec-2-yl]butan-1-amine
PubChem CID161252729
Molecular FormulaC15H38Cl2MnN6
Molecular Weight428.36 g/mol
Exact Mass427.19
IUPAC Namedichloromanganese;methane;4-[(2S)-1,4,7,10,13-pentazacyclopentadec-2-yl]butan-1-amine
SMILESC.Cl[Mn]Cl.NCCCC[C@H]1CNCCNCCNCCNCCN1
InChIInChI=1S/C14H34N6.CH4.2ClH.Mn/c15-4-2-1-3-14-13-19-10-9-17-6-5-16-7-8-18-11-12-20-14;;;;/h14,16-20H,1-13,15H2;1H4;2*1H;/q;;;;+2/p-2/t14-;;;;/m0..../s1
InChIKeyVBMGPKAROAHAKU-XCYGSCDUSA-L
XLogP0.46
TPSA86.17 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.36
LogP ≤ 50.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-octadecylpiperazine
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2-benzyl-1,4,7,10,13-pentazacyclopentadecane;dichloromanganese
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(2S)-2-[3-(2-chlorophenyl)propyl]piperazine
CID 142812493
3-[(2S,5R)-5-(4-aminobutyl)piperazin-2-yl]propanoic acid
CID 101205253
dichloromanganese;3-[(1R,4S,7R,10S,15R)-7,10-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecan-4-yl]propan-1-amine;N-methyl-3-[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]propan-1-amine;(2S,5S,8R,11S,14R)-2,5,8,11,14-pentamethyl-1,4,7,10,13-pentazacyclopentadecane;3-[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]propan-1-amine;(2R,5S,8R,11S)-2,5,8,11-tetrakis(methoxymethyl)-1,4,7,10,13-pentazacyclopentadecane;(1R,4S,7R,10S,15R)-4,7,10-trimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;(4S,7R,10R)-4,7,10-trimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;[(2S,8R,11S,14R)-8,11,14-tris(acetyloxymethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl acetate;dihydrochloride
CID 162299635
(2S)-2-(2-methoxyethyl)piperazine;dihydrochloride
CID 86346384
3-[(2S)-piperazin-2-yl]propanoic acid
CID 86334249

Frequently Asked Questions

What is the IUPAC name of dichloromanganese;methane;4-[(2S)-1,4,7,10,13-pentazacyclopentadec-2-yl]butan-1-amine?
The IUPAC name of dichloromanganese;methane;4-[(2S)-1,4,7,10,13-pentazacyclopentadec-2-yl]butan-1-amine (CID 161252729) is dichloromanganese;methane;4-[(2S)-1,4,7,10,13-pentazacyclopentadec-2-yl]butan-1-amine.
What is the SMILES notation for dichloromanganese;methane;4-[(2S)-1,4,7,10,13-pentazacyclopentadec-2-yl]butan-1-amine?
The canonical SMILES for dichloromanganese;methane;4-[(2S)-1,4,7,10,13-pentazacyclopentadec-2-yl]butan-1-amine is C.Cl[Mn]Cl.NCCCC[C@H]1CNCCNCCNCCNCCN1.
What is the InChIKey of dichloromanganese;methane;4-[(2S)-1,4,7,10,13-pentazacyclopentadec-2-yl]butan-1-amine?
The InChIKey is VBMGPKAROAHAKU-XCYGSCDUSA-L. The full InChI is InChI=1S/C14H34N6.CH4.2ClH.Mn/c15-4-2-1-3-14-13-19-10-9-17-6-5-16-7-8-18-11-12-20-14;;;;/h14,16-20H,1-13,15H2;1H4;2*1H;/q;;;;+2/p-2/t14-;;;;/m0..../s1.
What are the key properties of dichloromanganese;methane;4-[(2S)-1,4,7,10,13-pentazacyclopentadec-2-yl]butan-1-amine?
dichloromanganese;methane;4-[(2S)-1,4,7,10,13-pentazacyclopentadec-2-yl]butan-1-amine has a molecular weight of 428.36 g/mol, XLogP of 0.46, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromanganese;methane;4-[(2S)-1,4,7,10,13-pentazacyclopentadec-2-yl]butan-1-amine is sourced from PubChem (CID 161252729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).