dichloromanganese;(1R,4S,7R,10S,15R)-4,7,10-tripentyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane

C29H61Cl2MnN5 — CID 59891298

IUPACdichloromanganese;(1R,4S,7R,10S,15R)-4,7,10-tripentyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane
SMILESCCCCC[C@@H]1CN[C@@H](CCCCC)CN[C@@H]2CCCC[C@H]2NCCN[C@@H](CCCCC)CN1.Cl[Mn]Cl
InChIInChI=1S/C29H61N5.2ClH.Mn/c1-4-7-10-15-25-22-32-26(16-11-8-5-2)23-33-27(17-12-9-6-3)24-34-29-19-14-13-18-28(29)31-21-20-30-25;;;/h25-34H,4-24H2,1-3H3;2*1H;/q;;;+2/p-2/t25-,26+,27-,28+,29+;;;/m0.../s1
InChIKeyUVVVILSYEQYWDC-RNMPYLGISA-L
MW605.69 g/mol
LogP6.48
Rot. Bonds12

About dichloromanganese;(1R,4S,7R,10S,15R)-4,7,10-tripentyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane

dichloromanganese;(1R,4S,7R,10S,15R)-4,7,10-tripentyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane (PubChem CID 59891298) has the molecular formula C29H61Cl2MnN5 and a molecular weight of 605.69 g/mol. Its IUPAC name is dichloromanganese;(1R,4S,7R,10S,15R)-4,7,10-tripentyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane.

Molecular Properties

Compound Namedichloromanganese;(1R,4S,7R,10S,15R)-4,7,10-tripentyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane
PubChem CID59891298
Molecular FormulaC29H61Cl2MnN5
Molecular Weight605.69 g/mol
Exact Mass604.37
IUPAC Namedichloromanganese;(1R,4S,7R,10S,15R)-4,7,10-tripentyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane
SMILESCCCCC[C@@H]1CN[C@@H](CCCCC)CN[C@@H]2CCCC[C@H]2NCCN[C@@H](CCCCC)CN1.Cl[Mn]Cl
InChIInChI=1S/C29H61N5.2ClH.Mn/c1-4-7-10-15-25-22-32-26(16-11-8-5-2)23-33-27(17-12-9-6-3)24-34-29-19-14-13-18-28(29)31-21-20-30-25;;;/h25-34H,4-24H2,1-3H3;2*1H;/q;;;+2/p-2/t25-,26+,27-,28+,29+;;;/m0.../s1
InChIKeyUVVVILSYEQYWDC-RNMPYLGISA-L
XLogP6.48
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.69
LogP ≤ 56.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dichloromanganese;(1R,4S,7R,10S,15R)-4,7,10-tripentyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane with MolForge

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Related Compounds

2-pentylaziridine
CID 19101061
dichloromanganese;(14R)-14-methyl-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane
CID 59891219
2-octadecylpiperazine
CID 155671137
2-tetradecylpiperidine
CID 151771246
2-heptadecylazepane
CID 4009189
(2S)-2-hexylpyrrolidine
CID 7047826
2-hexyl-5-methylpiperazine
CID 153393891
(2R)-2-butylpiperazine
CID 11182666
(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
CID 15650611
2-hexyl-5-methylpiperidine
CID 106778394
2-heptyl-5-methylpiperidine
CID 106778362
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

Frequently Asked Questions

What is the IUPAC name of dichloromanganese;(1R,4S,7R,10S,15R)-4,7,10-tripentyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane?
The IUPAC name of dichloromanganese;(1R,4S,7R,10S,15R)-4,7,10-tripentyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane (CID 59891298) is dichloromanganese;(1R,4S,7R,10S,15R)-4,7,10-tripentyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane.
What is the SMILES notation for dichloromanganese;(1R,4S,7R,10S,15R)-4,7,10-tripentyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane?
The canonical SMILES for dichloromanganese;(1R,4S,7R,10S,15R)-4,7,10-tripentyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane is CCCCC[C@@H]1CN[C@@H](CCCCC)CN[C@@H]2CCCC[C@H]2NCCN[C@@H](CCCCC)CN1.Cl[Mn]Cl.
What is the InChIKey of dichloromanganese;(1R,4S,7R,10S,15R)-4,7,10-tripentyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane?
The InChIKey is UVVVILSYEQYWDC-RNMPYLGISA-L. The full InChI is InChI=1S/C29H61N5.2ClH.Mn/c1-4-7-10-15-25-22-32-26(16-11-8-5-2)23-33-27(17-12-9-6-3)24-34-29-19-14-13-18-28(29)31-21-20-30-25;;;/h25-34H,4-24H2,1-3H3;2*1H;/q;;;+2/p-2/t25-,26+,27-,28+,29+;;;/m0.../s1.
What are the key properties of dichloromanganese;(1R,4S,7R,10S,15R)-4,7,10-tripentyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane?
dichloromanganese;(1R,4S,7R,10S,15R)-4,7,10-tripentyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane has a molecular weight of 605.69 g/mol, XLogP of 6.48, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromanganese;(1R,4S,7R,10S,15R)-4,7,10-tripentyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane is sourced from PubChem (CID 59891298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).