2-[4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetaldehyde

C12H21N3O3 — CID 20775518

IUPAC2-[4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetaldehyde
SMILESO=CCN1CCN(CC=O)CCN(CC=O)CC1
InChIInChI=1S/C12H21N3O3/c16-10-7-13-1-2-14(8-11-17)5-6-15(4-3-13)9-12-18/h10-12H,1-9H2
InChIKeyWYUDMYBLARZDME-UHFFFAOYSA-N
MW255.32 g/mol
LogP-1.50
Rot. Bonds6

About 2-[4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetaldehyde

2-[4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetaldehyde (PubChem CID 20775518) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetaldehyde
PubChem CID20775518
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name2-[4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetaldehyde
SMILESO=CCN1CCN(CC=O)CCN(CC=O)CC1
InChIInChI=1S/C12H21N3O3/c16-10-7-13-1-2-14(8-11-17)5-6-15(4-3-13)9-12-18/h10-12H,1-9H2
InChIKeyWYUDMYBLARZDME-UHFFFAOYSA-N
XLogP-1.50
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-1.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-oxoethyl)piperazin-1-yl]propanal
CID 171115042
2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid
CID 176706959
2-piperazin-1-ylacetaldehyde;hydrochloride
CID 129057449
molecular iodine;2-piperazin-1-ylacetaldehyde
CID 159058058
2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine
CID 155726279
2-[4-(bromomethyl)piperidin-1-yl]acetaldehyde
CID 166693019
2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid
CID 160607796
2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 89125508
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 158404833
2-[7-(carboxymethyl)-3,5-bis(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid
CID 177001576
2-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetaldehyde
CID 165084885
2-(4,4-dimethylazepan-1-yl)acetaldehyde
CID 65282481

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetaldehyde?
The IUPAC name of 2-[4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetaldehyde (CID 20775518) is 2-[4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetaldehyde?
The canonical SMILES for 2-[4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetaldehyde is O=CCN1CCN(CC=O)CCN(CC=O)CC1.
What is the InChIKey of 2-[4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetaldehyde?
The InChIKey is WYUDMYBLARZDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c16-10-7-13-1-2-14(8-11-17)5-6-15(4-3-13)9-12-18/h10-12H,1-9H2.
What are the key properties of 2-[4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetaldehyde?
2-[4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetaldehyde has a molecular weight of 255.32 g/mol, XLogP of -1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetaldehyde is sourced from PubChem (CID 20775518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).