4-(1,4,7,10-tetrazacyclododec-2-yl)benzenecarboximidamide

C15H26N6 — CID 25110628

IUPAC4-(1,4,7,10-tetrazacyclododec-2-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C2CNCCNCCNCCN2)cc1
InChIInChI=1S/C15H26N6/c16-15(17)13-3-1-12(2-4-13)14-11-20-8-7-18-5-6-19-9-10-21-14/h1-4,14,18-21H,5-11H2,(H3,16,17)
InChIKeyJEVSPCLPVBNHNQ-UHFFFAOYSA-N
MW290.41 g/mol
LogP-0.62
Rot. Bonds2

About 4-(1,4,7,10-tetrazacyclododec-2-yl)benzenecarboximidamide

4-(1,4,7,10-tetrazacyclododec-2-yl)benzenecarboximidamide (PubChem CID 25110628) has the molecular formula C15H26N6 and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-(1,4,7,10-tetrazacyclododec-2-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-(1,4,7,10-tetrazacyclododec-2-yl)benzenecarboximidamide
PubChem CID25110628
Molecular FormulaC15H26N6
Molecular Weight290.41 g/mol
Exact Mass290.22
IUPAC Name4-(1,4,7,10-tetrazacyclododec-2-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C2CNCCNCCNCCN2)cc1
InChIInChI=1S/C15H26N6/c16-15(17)13-3-1-12(2-4-13)14-11-20-8-7-18-5-6-19-9-10-21-14/h1-4,14,18-21H,5-11H2,(H3,16,17)
InChIKeyJEVSPCLPVBNHNQ-UHFFFAOYSA-N
XLogP-0.62
TPSA97.99 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 5-0.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4,7,10-tetrazacyclododec-2-yl)benzenecarboximidamide?
The IUPAC name of 4-(1,4,7,10-tetrazacyclododec-2-yl)benzenecarboximidamide (CID 25110628) is 4-(1,4,7,10-tetrazacyclododec-2-yl)benzenecarboximidamide.
What is the SMILES notation for 4-(1,4,7,10-tetrazacyclododec-2-yl)benzenecarboximidamide?
The canonical SMILES for 4-(1,4,7,10-tetrazacyclododec-2-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(C2CNCCNCCNCCN2)cc1.
What is the InChIKey of 4-(1,4,7,10-tetrazacyclododec-2-yl)benzenecarboximidamide?
The InChIKey is JEVSPCLPVBNHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6/c16-15(17)13-3-1-12(2-4-13)14-11-20-8-7-18-5-6-19-9-10-21-14/h1-4,14,18-21H,5-11H2,(H3,16,17).
What are the key properties of 4-(1,4,7,10-tetrazacyclododec-2-yl)benzenecarboximidamide?
4-(1,4,7,10-tetrazacyclododec-2-yl)benzenecarboximidamide has a molecular weight of 290.41 g/mol, XLogP of -0.62, 2 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4,7,10-tetrazacyclododec-2-yl)benzenecarboximidamide is sourced from PubChem (CID 25110628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).