manganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate

C15H32MnN4O3 — CID 59908640

IUPACmanganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate
SMILESCN1CCCN2CCN(CCCN(CC(=O)O)CC2)CC1.O.[Mn]
InChIInChI=1S/C15H30N4O2.Mn.H2O/c1-16-4-2-5-18-11-10-17(9-8-16)6-3-7-19(13-12-18)14-15(20)21;;/h2-14H2,1H3,(H,20,21);;1H2
InChIKeyIAQSILNTHNUUNE-UHFFFAOYSA-N
MW371.38 g/mol
LogP-1.11
Rot. Bonds2

About manganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate

manganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate (PubChem CID 59908640) has the molecular formula C15H32MnN4O3 and a molecular weight of 371.38 g/mol. Its IUPAC name is manganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate.

Molecular Properties

Compound Namemanganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate
PubChem CID59908640
Molecular FormulaC15H32MnN4O3
Molecular Weight371.38 g/mol
Exact Mass371.19
IUPAC Namemanganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate
SMILESCN1CCCN2CCN(CCCN(CC(=O)O)CC2)CC1.O.[Mn]
InChIInChI=1S/C15H30N4O2.Mn.H2O/c1-16-4-2-5-18-11-10-17(9-8-16)6-3-7-19(13-12-18)14-15(20)21;;/h2-14H2,1H3,(H,20,21);;1H2
InChIKeyIAQSILNTHNUUNE-UHFFFAOYSA-N
XLogP-1.11
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride
CID 15490221
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[11-(3-methyl-2-oxobutyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid
CID 177124273
ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 171085114
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 137448382
2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid
CID 159982673
2-[4-[(4-methylpiperazin-1-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 83018037
copper-64;4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.5.2]pentadecane;dihydrate
CID 59094858
2-(4-butyl-1,4-diazepan-1-yl)acetic acid
CID 62825221
2-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]acetic acid
CID 119134673
N-methyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 89043934

Frequently Asked Questions

What is the IUPAC name of manganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate?
The IUPAC name of manganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate (CID 59908640) is manganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate.
What is the SMILES notation for manganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate?
The canonical SMILES for manganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate is CN1CCCN2CCN(CCCN(CC(=O)O)CC2)CC1.O.[Mn].
What is the InChIKey of manganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate?
The InChIKey is IAQSILNTHNUUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O2.Mn.H2O/c1-16-4-2-5-18-11-10-17(9-8-16)6-3-7-19(13-12-18)14-15(20)21;;/h2-14H2,1H3,(H,20,21);;1H2.
What are the key properties of manganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate?
manganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate has a molecular weight of 371.38 g/mol, XLogP of -1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for manganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate is sourced from PubChem (CID 59908640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).