2-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetaldehyde

C14H28N4O — CID 165084885

IUPAC2-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetaldehyde
SMILESO=CCN1CCCN2CCNCCCN(CC1)CC2
InChIInChI=1S/C14H28N4O/c19-14-13-18-7-2-6-16-8-4-15-3-1-5-17(10-9-16)11-12-18/h14-15H,1-13H2
InChIKeyIOMYLJZVBXPGHR-UHFFFAOYSA-N
MW268.40 g/mol
LogP-0.51
Rot. Bonds2

About 2-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetaldehyde

2-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetaldehyde (PubChem CID 165084885) has the molecular formula C14H28N4O and a molecular weight of 268.40 g/mol. Its IUPAC name is 2-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetaldehyde
PubChem CID165084885
Molecular FormulaC14H28N4O
Molecular Weight268.40 g/mol
Exact Mass268.23
IUPAC Name2-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetaldehyde
SMILESO=CCN1CCCN2CCNCCCN(CC1)CC2
InChIInChI=1S/C14H28N4O/c19-14-13-18-7-2-6-16-8-4-15-3-1-5-17(10-9-16)11-12-18/h14-15H,1-13H2
InChIKeyIOMYLJZVBXPGHR-UHFFFAOYSA-N
XLogP-0.51
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-piperazin-1-ylacetaldehyde;hydrochloride
CID 129057449
molecular iodine;2-piperazin-1-ylacetaldehyde
CID 159058058
ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 171085114
manganese(2+);1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
CID 159257789
1,4,7,10-tetrazabicyclo[5.5.3]pentadecane
CID 15800439
2-[4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetaldehyde
CID 20775518
1,4,8,11-tetrazabicyclo[9.5.2]octadecane
CID 6396556
(E)-4-(1,4-diazepan-1-yl)but-2-enoic acid
CID 62343930
2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 11036131
5-[(2E,4E)-2-methyl-5-(1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-ylmethyl)hepta-2,4,6-trienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane
CID 143152119
1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarbaldehyde
CID 59865490
(E)-5-piperazin-1-ylpent-3-enal
CID 115013452

Frequently Asked Questions

What is the IUPAC name of 2-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetaldehyde?
The IUPAC name of 2-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetaldehyde (CID 165084885) is 2-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetaldehyde.
What is the SMILES notation for 2-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetaldehyde?
The canonical SMILES for 2-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetaldehyde is O=CCN1CCCN2CCNCCCN(CC1)CC2.
What is the InChIKey of 2-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetaldehyde?
The InChIKey is IOMYLJZVBXPGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O/c19-14-13-18-7-2-6-16-8-4-15-3-1-5-17(10-9-16)11-12-18/h14-15H,1-13H2.
What are the key properties of 2-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetaldehyde?
2-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetaldehyde has a molecular weight of 268.40 g/mol, XLogP of -0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetaldehyde is sourced from PubChem (CID 165084885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).