2-[(1R,4S,12R,15R)-12-(tert-butylsulfanylmethyl)-2,5,8,11,14-pentazanidabicyclo[13.4.0]nonadecan-4-yl]ethyl-trimethyl-λ4-sulfane;dichloromanganese

C24H48Cl2MnN5S2-5 — CID 58595851

IUPAC2-[(1R,4S,12R,15R)-12-(tert-butylsulfanylmethyl)-2,5,8,11,14-pentazanidabicyclo[13.4.0]nonadecan-4-yl]ethyl-trimethyl-λ4-sulfane;dichloromanganese
SMILESCC(C)(C)SC[C@H]1C[N-][C@@H]2CCCC[C@H]2[N-]C[C@H](CCS(C)(C)C)[N-]CC[N-]CC[N-]1.Cl[Mn]Cl
InChIInChI=1S/C24H48N5S2.2ClH.Mn/c1-24(2,3)30-19-21-18-29-23-10-8-7-9-22(23)28-17-20(11-16-31(4,5)6)26-14-12-25-13-15-27-21;;;/h20-23H,7-19H2,1-6H3;2*1H;/q-5;;;+2/p-2/t20-,21+,22+,23+;;;/m0.../s1
InChIKeyQDJBOPBSHDXDKU-HTLGNOQQSA-L
MW596.66 g/mol
LogP7.91
Rot. Bonds5

About 2-[(1R,4S,12R,15R)-12-(tert-butylsulfanylmethyl)-2,5,8,11,14-pentazanidabicyclo[13.4.0]nonadecan-4-yl]ethyl-trimethyl-λ4-sulfane;dichloromanganese

2-[(1R,4S,12R,15R)-12-(tert-butylsulfanylmethyl)-2,5,8,11,14-pentazanidabicyclo[13.4.0]nonadecan-4-yl]ethyl-trimethyl-λ4-sulfane;dichloromanganese (PubChem CID 58595851) has the molecular formula C24H48Cl2MnN5S2-5 and a molecular weight of 596.66 g/mol. Its IUPAC name is 2-[(1R,4S,12R,15R)-12-(tert-butylsulfanylmethyl)-2,5,8,11,14-pentazanidabicyclo[13.4.0]nonadecan-4-yl]ethyl-trimethyl-λ4-sulfane;dichloromanganese.

Molecular Properties

Compound Name2-[(1R,4S,12R,15R)-12-(tert-butylsulfanylmethyl)-2,5,8,11,14-pentazanidabicyclo[13.4.0]nonadecan-4-yl]ethyl-trimethyl-λ4-sulfane;dichloromanganese
PubChem CID58595851
Molecular FormulaC24H48Cl2MnN5S2-5
Molecular Weight596.66 g/mol
Exact Mass595.21
IUPAC Name2-[(1R,4S,12R,15R)-12-(tert-butylsulfanylmethyl)-2,5,8,11,14-pentazanidabicyclo[13.4.0]nonadecan-4-yl]ethyl-trimethyl-λ4-sulfane;dichloromanganese
SMILESCC(C)(C)SC[C@H]1C[N-][C@@H]2CCCC[C@H]2[N-]C[C@H](CCS(C)(C)C)[N-]CC[N-]CC[N-]1.Cl[Mn]Cl
InChIInChI=1S/C24H48N5S2.2ClH.Mn/c1-24(2,3)30-19-21-18-29-23-10-8-7-9-22(23)28-17-20(11-16-31(4,5)6)26-14-12-25-13-15-27-21;;;/h20-23H,7-19H2,1-6H3;2*1H;/q-5;;;+2/p-2/t20-,21+,22+,23+;;;/m0.../s1
InChIKeyQDJBOPBSHDXDKU-HTLGNOQQSA-L
XLogP7.91
TPSA70.50 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.66
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[(1R,4S,12R,15R)-12-(tert-butylsulfanylmethyl)-2,5,8,11,14-pentazanidabicyclo[13.4.0]nonadecan-4-yl]ethyl-trimethyl-λ4-sulfane;dichloromanganese with MolForge

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Related Compounds

dichloromanganese;3-[(1R,4S,7R,10S,15R)-7,10-dimethyl-2,5,8,11,14-pentazanidabicyclo[13.4.0]nonadecan-4-yl]propan-1-amine
CID 58595898
manganese;molecular hydrogen;(6R,11R)-2,5,12,15,18-pentazanidatricyclo[17.4.0.06,11]tricosane;diisothiocyanate
CID 158462328
dichloropalladium;2-(2-piperidin-1-id-2-ylethyl)piperidin-1-ide
CID 54598379
2-tert-butylsulfanyl-1-cyclopentyl-N-ethylethanamine
CID 65132569
tert-butylsulfanylmethylcyclohexane;N-(cyclohexylmethyl)-2-methylpropan-2-amine;N-(cyclopropylmethyl)-2-methylpropan-2-amine
CID 161245783
dichloromanganese;methyl 2-[[(14R,19R)-26-aza-3,10,13,20-tetrazanidatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]acetate;molecular hydrogen
CID 160766746
1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-methoxyethanone
CID 119105804
1-(7-bicyclo[4.1.0]heptanyl)-4-methylsulfonylbutan-1-one
CID 114965091
copper;bis(2-piperidin-1-id-2-ylpiperidin-1-ide);sulfuric acid
CID 54610798
2-tert-butylsulfanyl-N-ethyl-1-(2-ethylcyclohexyl)ethanamine
CID 65133118
1-(2-tert-butylsulfonylethyl)-3-chlorocycloheptane
CID 106732503
(3-cyclohexyl-2-methylsulfonylpropyl)cyclohexane
CID 158866728

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,12R,15R)-12-(tert-butylsulfanylmethyl)-2,5,8,11,14-pentazanidabicyclo[13.4.0]nonadecan-4-yl]ethyl-trimethyl-λ4-sulfane;dichloromanganese?
The IUPAC name of 2-[(1R,4S,12R,15R)-12-(tert-butylsulfanylmethyl)-2,5,8,11,14-pentazanidabicyclo[13.4.0]nonadecan-4-yl]ethyl-trimethyl-λ4-sulfane;dichloromanganese (CID 58595851) is 2-[(1R,4S,12R,15R)-12-(tert-butylsulfanylmethyl)-2,5,8,11,14-pentazanidabicyclo[13.4.0]nonadecan-4-yl]ethyl-trimethyl-λ4-sulfane;dichloromanganese.
What is the SMILES notation for 2-[(1R,4S,12R,15R)-12-(tert-butylsulfanylmethyl)-2,5,8,11,14-pentazanidabicyclo[13.4.0]nonadecan-4-yl]ethyl-trimethyl-λ4-sulfane;dichloromanganese?
The canonical SMILES for 2-[(1R,4S,12R,15R)-12-(tert-butylsulfanylmethyl)-2,5,8,11,14-pentazanidabicyclo[13.4.0]nonadecan-4-yl]ethyl-trimethyl-λ4-sulfane;dichloromanganese is CC(C)(C)SC[C@H]1C[N-][C@@H]2CCCC[C@H]2[N-]C[C@H](CCS(C)(C)C)[N-]CC[N-]CC[N-]1.Cl[Mn]Cl.
What is the InChIKey of 2-[(1R,4S,12R,15R)-12-(tert-butylsulfanylmethyl)-2,5,8,11,14-pentazanidabicyclo[13.4.0]nonadecan-4-yl]ethyl-trimethyl-λ4-sulfane;dichloromanganese?
The InChIKey is QDJBOPBSHDXDKU-HTLGNOQQSA-L. The full InChI is InChI=1S/C24H48N5S2.2ClH.Mn/c1-24(2,3)30-19-21-18-29-23-10-8-7-9-22(23)28-17-20(11-16-31(4,5)6)26-14-12-25-13-15-27-21;;;/h20-23H,7-19H2,1-6H3;2*1H;/q-5;;;+2/p-2/t20-,21+,22+,23+;;;/m0.../s1.
What are the key properties of 2-[(1R,4S,12R,15R)-12-(tert-butylsulfanylmethyl)-2,5,8,11,14-pentazanidabicyclo[13.4.0]nonadecan-4-yl]ethyl-trimethyl-λ4-sulfane;dichloromanganese?
2-[(1R,4S,12R,15R)-12-(tert-butylsulfanylmethyl)-2,5,8,11,14-pentazanidabicyclo[13.4.0]nonadecan-4-yl]ethyl-trimethyl-λ4-sulfane;dichloromanganese has a molecular weight of 596.66 g/mol, XLogP of 7.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S,12R,15R)-12-(tert-butylsulfanylmethyl)-2,5,8,11,14-pentazanidabicyclo[13.4.0]nonadecan-4-yl]ethyl-trimethyl-λ4-sulfane;dichloromanganese is sourced from PubChem (CID 58595851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).