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

C22H42N6O8 — CID 18740643

IUPAC2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroperoxyethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCOO)CCN(CCN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1
InChIInChI=1S/C22H42N6O8/c29-20(30)17-26-9-5-23(3-4-25(8-12-26)15-16-36-35)1-2-24-6-10-27(18-21(31)32)13-14-28(11-7-24)19-22(33)34/h35H,1-19H2,(H,29,30)(H,31,32)(H,33,34)
InChIKeyLRXCPCHLRLSUJR-UHFFFAOYSA-N
MW518.61 g/mol
LogP-2.43
Rot. Bonds12

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

2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroperoxyethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 18740643) has the molecular formula C22H42N6O8 and a molecular weight of 518.61 g/mol. Its IUPAC name is 2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroperoxyethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroperoxyethyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID18740643
Molecular FormulaC22H42N6O8
Molecular Weight518.61 g/mol
Exact Mass518.31
IUPAC Name2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroperoxyethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCOO)CCN(CCN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1
InChIInChI=1S/C22H42N6O8/c29-20(30)17-26-9-5-23(3-4-25(8-12-26)15-16-36-35)1-2-24-6-10-27(18-21(31)32)13-14-28(11-7-24)19-22(33)34/h35H,1-19H2,(H,29,30)(H,31,32)(H,33,34)
InChIKeyLRXCPCHLRLSUJR-UHFFFAOYSA-N
XLogP-2.43
TPSA160.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 5-2.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroperoxyethyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroperoxyethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 18740643) is 2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroperoxyethyl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroperoxyethyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroperoxyethyl)-1,4,7-triazonan-1-yl]acetic acid is O=C(O)CN1CCN(CCOO)CCN(CCN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1.
What is the InChIKey of 2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroperoxyethyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is LRXCPCHLRLSUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6O8/c29-20(30)17-26-9-5-23(3-4-25(8-12-26)15-16-36-35)1-2-24-6-10-27(18-21(31)32)13-14-28(11-7-24)19-22(33)34/h35H,1-19H2,(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroperoxyethyl)-1,4,7-triazonan-1-yl]acetic acid?
2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroperoxyethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 518.61 g/mol, XLogP of -2.43, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroperoxyethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 18740643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).