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

C16H34N4O6 — CID 54082006

IUPAC2-[4-ethyl-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCN1CCN(CCOO)CCN(CCOO)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H34N4O6/c1-2-17-3-5-18(11-13-25-23)6-7-19(12-14-26-24)8-10-20(9-4-17)15-16(21)22/h23-24H,2-15H2,1H3,(H,21,22)
InChIKeyMNUBFXVNIFAVSC-UHFFFAOYSA-N
MW378.47 g/mol
LogP-0.71
Rot. Bonds9

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

2-[4-ethyl-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 54082006) has the molecular formula C16H34N4O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[4-ethyl-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-ethyl-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID54082006
Molecular FormulaC16H34N4O6
Molecular Weight378.47 g/mol
Exact Mass378.25
IUPAC Name2-[4-ethyl-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCN1CCN(CCOO)CCN(CCOO)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H34N4O6/c1-2-17-3-5-18(11-13-25-23)6-7-19(12-14-26-24)8-10-20(9-4-17)15-16(21)22/h23-24H,2-15H2,1H3,(H,21,22)
InChIKeyMNUBFXVNIFAVSC-UHFFFAOYSA-N
XLogP-0.71
TPSA109.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 5-0.71
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-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 22943955
2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid
CID 159982673
2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 137448382
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170568686
2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]acetic acid
CID 104564764
2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid
CID 156838378
2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19438545
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
2-[7-[2-[carboxymethyl(ethyl)amino]ethyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid
CID 169192584
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-(4-butyl-1,4-diazepan-1-yl)acetic acid
CID 62825221

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-ethyl-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 54082006) is 2-[4-ethyl-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-ethyl-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-ethyl-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCN1CCN(CCOO)CCN(CCOO)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-ethyl-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is MNUBFXVNIFAVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O6/c1-2-17-3-5-18(11-13-25-23)6-7-19(12-14-26-24)8-10-20(9-4-17)15-16(21)22/h23-24H,2-15H2,1H3,(H,21,22).
What are the key properties of 2-[4-ethyl-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-ethyl-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 378.47 g/mol, XLogP of -0.71, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 54082006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).