1-N,7-N-dibutyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide

C18H38N6O2 — CID 10642926

IUPAC1-N,7-N-dibutyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide
SMILESCCCCNC(=O)N1CCNCCN(C(=O)NCCCC)CCNCC1
InChIInChI=1S/C18H38N6O2/c1-3-5-7-21-17(25)23-13-9-19-11-15-24(16-12-20-10-14-23)18(26)22-8-6-4-2/h19-20H,3-16H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyOHZHGUKCFGNCOQ-UHFFFAOYSA-N
MW370.54 g/mol
LogP0.80
Rot. Bonds6

About 1-N,7-N-dibutyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide

1-N,7-N-dibutyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide (PubChem CID 10642926) has the molecular formula C18H38N6O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-N,7-N-dibutyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide.

Molecular Properties

Compound Name1-N,7-N-dibutyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide
PubChem CID10642926
Molecular FormulaC18H38N6O2
Molecular Weight370.54 g/mol
Exact Mass370.31
IUPAC Name1-N,7-N-dibutyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide
SMILESCCCCNC(=O)N1CCNCCN(C(=O)NCCCC)CCNCC1
InChIInChI=1S/C18H38N6O2/c1-3-5-7-21-17(25)23-13-9-19-11-15-24(16-12-20-10-14-23)18(26)22-8-6-4-2/h19-20H,3-16H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyOHZHGUKCFGNCOQ-UHFFFAOYSA-N
XLogP0.80
TPSA88.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,7-N-dibutyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide?
The IUPAC name of 1-N,7-N-dibutyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide (CID 10642926) is 1-N,7-N-dibutyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide.
What is the SMILES notation for 1-N,7-N-dibutyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide?
The canonical SMILES for 1-N,7-N-dibutyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide is CCCCNC(=O)N1CCNCCN(C(=O)NCCCC)CCNCC1.
What is the InChIKey of 1-N,7-N-dibutyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide?
The InChIKey is OHZHGUKCFGNCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N6O2/c1-3-5-7-21-17(25)23-13-9-19-11-15-24(16-12-20-10-14-23)18(26)22-8-6-4-2/h19-20H,3-16H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of 1-N,7-N-dibutyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide?
1-N,7-N-dibutyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide has a molecular weight of 370.54 g/mol, XLogP of 0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,7-N-dibutyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide is sourced from PubChem (CID 10642926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).