2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C15H32N4O6 — CID 22943955

IUPAC2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCN1CCN(CCOO)CCN(CCOO)CCN(CC(=O)O)CC1
InChIInChI=1S/C15H32N4O6/c1-16-2-4-17(10-12-24-22)6-7-18(11-13-25-23)8-9-19(5-3-16)14-15(20)21/h22-23H,2-14H2,1H3,(H,20,21)
InChIKeyCZGXHAUQNSNKKU-UHFFFAOYSA-N
MW364.44 g/mol
LogP-1.10
Rot. Bonds8

About 2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 22943955) has the molecular formula C15H32N4O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is 2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID22943955
Molecular FormulaC15H32N4O6
Molecular Weight364.44 g/mol
Exact Mass364.23
IUPAC Name2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCN1CCN(CCOO)CCN(CCOO)CCN(CC(=O)O)CC1
InChIInChI=1S/C15H32N4O6/c1-16-2-4-17(10-12-24-22)6-7-18(11-13-25-23)8-9-19(5-3-16)14-15(20)21/h22-23H,2-14H2,1H3,(H,20,21)
InChIKeyCZGXHAUQNSNKKU-UHFFFAOYSA-N
XLogP-1.10
TPSA109.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[4-ethyl-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 54082006
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
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-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]acetic acid
CID 104564764
2-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]acetic acid
CID 119134673
2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19438545
2-[4-[hydroxy(methyl)phosphanyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid
CID 177187558
2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]acetic acid
CID 112590598
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
3-(4-methylpiperazin-1-yl)propaneperoxoic acid
CID 139522167
manganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate
CID 59908640

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 22943955) is 2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CN1CCN(CCOO)CCN(CCOO)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is CZGXHAUQNSNKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O6/c1-16-2-4-17(10-12-24-22)6-7-18(11-13-25-23)8-9-19(5-3-16)14-15(20)21/h22-23H,2-14H2,1H3,(H,20,21).
What are the key properties of 2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 364.44 g/mol, XLogP of -1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 22943955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).