1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane

C30H72N12 — CID 23302195

IUPAC1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane
SMILESC1CNCCCNCCNCCCNC1.C1CNCCNCCCNCCNC1.C1CNCCNCCNCCNC1
InChIInChI=1S/C11H26N4.C10H24N4.C9H22N4/c1-4-12-6-2-8-14-10-11-15-9-3-7-13-5-1;1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;1-2-10-4-6-12-8-9-13-7-5-11-3-1/h12-15H,1-11H2;11-14H,1-10H2;10-13H,1-9H2
InChIKeyPEPDTLUHCMESOD-UHFFFAOYSA-N
MW600.99 g/mol
LogP-2.58
Rot. Bonds

About 1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane

1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane (PubChem CID 23302195) has the molecular formula C30H72N12 and a molecular weight of 600.99 g/mol. Its IUPAC name is 1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane.

Molecular Properties

Compound Name1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane
PubChem CID23302195
Molecular FormulaC30H72N12
Molecular Weight600.99 g/mol
Exact Mass600.60
IUPAC Name1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane
SMILESC1CNCCCNCCNCCCNC1.C1CNCCNCCCNCCNC1.C1CNCCNCCNCCNC1
InChIInChI=1S/C11H26N4.C10H24N4.C9H22N4/c1-4-12-6-2-8-14-10-11-15-9-3-7-13-5-1;1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;1-2-10-4-6-12-8-9-13-7-5-11-3-1/h12-15H,1-11H2;11-14H,1-10H2;10-13H,1-9H2
InChIKeyPEPDTLUHCMESOD-UHFFFAOYSA-N
XLogP-2.58
TPSA144.36 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.99
LogP ≤ 5-2.58
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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Related Compounds

1,4,7,10-tetrazacyclotridecane
CID 11478723
1,4,8,11-tetrazacyclotetradecane;1,4,7-triazonane
CID 159801771
cobalt;1,4,8,11-tetrazacyclotetradecane
CID 67843404
1,4-diazepane;hydrobromide
CID 141400747
copper 1,4,8,11-tetrazacyclotetradecane
CID 11966228
1,4-diazepane;dihydrochloride
CID 23441047
1,5,9,13,17-pentazacycloicosane
CID 20533697
ruthenium(2+);1,4,8,11-tetrazacyclotetradecane;dichloride
CID 173279674
manganese(2+);bis(1,4,7,10,14-pentazacycloheptadecane);dichloride
CID 67604372
piperazine;pyrrolidine
CID 22624324
1,5,9-triazacyclododecane;hydrobromide
CID 45051876
CID 6419070
CID 6419070

Frequently Asked Questions

What is the IUPAC name of 1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane?
The IUPAC name of 1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane (CID 23302195) is 1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane.
What is the SMILES notation for 1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane?
The canonical SMILES for 1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane is C1CNCCCNCCNCCCNC1.C1CNCCNCCCNCCNC1.C1CNCCNCCNCCNC1.
What is the InChIKey of 1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane?
The InChIKey is PEPDTLUHCMESOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N4.C10H24N4.C9H22N4/c1-4-12-6-2-8-14-10-11-15-9-3-7-13-5-1;1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;1-2-10-4-6-12-8-9-13-7-5-11-3-1/h12-15H,1-11H2;11-14H,1-10H2;10-13H,1-9H2.
What are the key properties of 1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane?
1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane has a molecular weight of 600.99 g/mol, XLogP of -2.58, 0 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane is sourced from PubChem (CID 23302195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).