methane;oxaldehyde;1,4,8,11-tetrazacyclotetradecane;1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane

C25H52N8O2 — CID 161364617

IUPACmethane;oxaldehyde;1,4,8,11-tetrazacyclotetradecane;1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane
SMILESC.C1CN2CCN3CCCN4CCN(C1)C2C34.C1CNCCNCCCNCCNC1.O=CC=O
InChIInChI=1S/C12H22N4.C10H24N4.C2H2O2.CH4/c1-3-13-7-9-15-5-2-6-16-10-8-14(4-1)11(13)12(15)16;1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;3-1-2-4;/h11-12H,1-10H2;11-14H,1-10H2;1-2H;1H4
InChIKeyVPQOYASUZXEFFJ-UHFFFAOYSA-N
MW496.75 g/mol
LogP-1.16
Rot. Bonds1

About methane;oxaldehyde;1,4,8,11-tetrazacyclotetradecane;1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane

methane;oxaldehyde;1,4,8,11-tetrazacyclotetradecane;1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane (PubChem CID 161364617) has the molecular formula C25H52N8O2 and a molecular weight of 496.75 g/mol. Its IUPAC name is methane;oxaldehyde;1,4,8,11-tetrazacyclotetradecane;1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane.

Molecular Properties

Compound Namemethane;oxaldehyde;1,4,8,11-tetrazacyclotetradecane;1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane
PubChem CID161364617
Molecular FormulaC25H52N8O2
Molecular Weight496.75 g/mol
Exact Mass496.42
IUPAC Namemethane;oxaldehyde;1,4,8,11-tetrazacyclotetradecane;1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane
SMILESC.C1CN2CCN3CCCN4CCN(C1)C2C34.C1CNCCNCCCNCCNC1.O=CC=O
InChIInChI=1S/C12H22N4.C10H24N4.C2H2O2.CH4/c1-3-13-7-9-15-5-2-6-16-10-8-14(4-1)11(13)12(15)16;1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;3-1-2-4;/h11-12H,1-10H2;11-14H,1-10H2;1-2H;1H4
InChIKeyVPQOYASUZXEFFJ-UHFFFAOYSA-N
XLogP-1.16
TPSA95.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.75
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(16R,17S)-1,5,9,12-tetrazatetracyclo[7.6.2.05,17.012,16]heptadecane
CID 101135242
1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane
CID 23302195
1,4,7,10-tetrazacyclotridecane
CID 11478723
1,4,8,11-tetrazacyclotetradecane;1,4,7-triazonane
CID 159801771
1,4-diazepane;hydrobromide
CID 141400747
cobalt;1,4,8,11-tetrazacyclotetradecane
CID 67843404
1,4-diazepane;dihydrochloride
CID 23441047
copper 1,4,8,11-tetrazacyclotetradecane
CID 11966228
1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarbaldehyde
CID 59865490
(8S,20S)-1,4,10,14,18-pentazatricyclo[18.3.0.04,8]tricosane-9,19-dione
CID 11450995
1,5,9,13,17-pentazacycloicosane
CID 20533697
1,7-diazacyclododecane-1-carbaldehyde
CID 123495230

Frequently Asked Questions

What is the IUPAC name of methane;oxaldehyde;1,4,8,11-tetrazacyclotetradecane;1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane?
The IUPAC name of methane;oxaldehyde;1,4,8,11-tetrazacyclotetradecane;1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane (CID 161364617) is methane;oxaldehyde;1,4,8,11-tetrazacyclotetradecane;1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane.
What is the SMILES notation for methane;oxaldehyde;1,4,8,11-tetrazacyclotetradecane;1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane?
The canonical SMILES for methane;oxaldehyde;1,4,8,11-tetrazacyclotetradecane;1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane is C.C1CN2CCN3CCCN4CCN(C1)C2C34.C1CNCCNCCCNCCNC1.O=CC=O.
What is the InChIKey of methane;oxaldehyde;1,4,8,11-tetrazacyclotetradecane;1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane?
The InChIKey is VPQOYASUZXEFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4.C10H24N4.C2H2O2.CH4/c1-3-13-7-9-15-5-2-6-16-10-8-14(4-1)11(13)12(15)16;1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;3-1-2-4;/h11-12H,1-10H2;11-14H,1-10H2;1-2H;1H4.
What are the key properties of methane;oxaldehyde;1,4,8,11-tetrazacyclotetradecane;1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane?
methane;oxaldehyde;1,4,8,11-tetrazacyclotetradecane;1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane has a molecular weight of 496.75 g/mol, XLogP of -1.16, 1 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;oxaldehyde;1,4,8,11-tetrazacyclotetradecane;1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane is sourced from PubChem (CID 161364617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).