1-(6,13-diamino-1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-one

C13H30N6O — CID 118145109

IUPAC1-(6,13-diamino-1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-one
SMILESCC(=O)CN1CCNCC(N)CNCCNCC(N)C1
InChIInChI=1S/C13H30N6O/c1-11(20)9-19-5-4-18-7-12(14)6-16-2-3-17-8-13(15)10-19/h12-13,16-18H,2-10,14-15H2,1H3
InChIKeyYIOYVEOLLZYMRE-UHFFFAOYSA-N
MW286.42 g/mol
LogP-2.69
Rot. Bonds2

About 1-(6,13-diamino-1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-one

1-(6,13-diamino-1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-one (PubChem CID 118145109) has the molecular formula C13H30N6O and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-(6,13-diamino-1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(6,13-diamino-1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-one
PubChem CID118145109
Molecular FormulaC13H30N6O
Molecular Weight286.42 g/mol
Exact Mass286.25
IUPAC Name1-(6,13-diamino-1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-one
SMILESCC(=O)CN1CCNCC(N)CNCCNCC(N)C1
InChIInChI=1S/C13H30N6O/c1-11(20)9-19-5-4-18-7-12(14)6-16-2-3-17-8-13(15)10-19/h12-13,16-18H,2-10,14-15H2,1H3
InChIKeyYIOYVEOLLZYMRE-UHFFFAOYSA-N
XLogP-2.69
TPSA108.44 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 5-2.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(6,13-diamino-1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-one?
The IUPAC name of 1-(6,13-diamino-1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-one (CID 118145109) is 1-(6,13-diamino-1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-one.
What is the SMILES notation for 1-(6,13-diamino-1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-one?
The canonical SMILES for 1-(6,13-diamino-1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-one is CC(=O)CN1CCNCC(N)CNCCNCC(N)C1.
What is the InChIKey of 1-(6,13-diamino-1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-one?
The InChIKey is YIOYVEOLLZYMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N6O/c1-11(20)9-19-5-4-18-7-12(14)6-16-2-3-17-8-13(15)10-19/h12-13,16-18H,2-10,14-15H2,1H3.
What are the key properties of 1-(6,13-diamino-1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-one?
1-(6,13-diamino-1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-one has a molecular weight of 286.42 g/mol, XLogP of -2.69, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,13-diamino-1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-one is sourced from PubChem (CID 118145109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).