1-N,4-N,7-N,10-N-tetrabutyl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide

C28H56N8O4 — CID 10531072

IUPAC1-N,4-N,7-N,10-N-tetrabutyl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide
SMILESCCCCNC(=O)N1CCN(C(=O)NCCCC)CCN(C(=O)NCCCC)CCN(C(=O)NCCCC)CC1
InChIInChI=1S/C28H56N8O4/c1-5-9-13-29-25(37)33-17-19-34(26(38)30-14-10-6-2)21-23-36(28(40)32-16-12-8-4)24-22-35(20-18-33)27(39)31-15-11-7-3/h5-24H2,1-4H3,(H,29,37)(H,30,38)(H,31,39)(H,32,40)
InChIKeyMJYDMYANXVIGPN-UHFFFAOYSA-N
MW568.81 g/mol
LogP3.25
Rot. Bonds12

About 1-N,4-N,7-N,10-N-tetrabutyl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide

1-N,4-N,7-N,10-N-tetrabutyl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide (PubChem CID 10531072) has the molecular formula C28H56N8O4 and a molecular weight of 568.81 g/mol. Its IUPAC name is 1-N,4-N,7-N,10-N-tetrabutyl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide.

Molecular Properties

Compound Name1-N,4-N,7-N,10-N-tetrabutyl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide
PubChem CID10531072
Molecular FormulaC28H56N8O4
Molecular Weight568.81 g/mol
Exact Mass568.44
IUPAC Name1-N,4-N,7-N,10-N-tetrabutyl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide
SMILESCCCCNC(=O)N1CCN(C(=O)NCCCC)CCN(C(=O)NCCCC)CCN(C(=O)NCCCC)CC1
InChIInChI=1S/C28H56N8O4/c1-5-9-13-29-25(37)33-17-19-34(26(38)30-14-10-6-2)21-23-36(28(40)32-16-12-8-4)24-22-35(20-18-33)27(39)31-15-11-7-3/h5-24H2,1-4H3,(H,29,37)(H,30,38)(H,31,39)(H,32,40)
InChIKeyMJYDMYANXVIGPN-UHFFFAOYSA-N
XLogP3.25
TPSA129.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.81
LogP ≤ 53.25
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,4-N,7-N,10-N-tetrabutyl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide?
The IUPAC name of 1-N,4-N,7-N,10-N-tetrabutyl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide (CID 10531072) is 1-N,4-N,7-N,10-N-tetrabutyl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide.
What is the SMILES notation for 1-N,4-N,7-N,10-N-tetrabutyl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide?
The canonical SMILES for 1-N,4-N,7-N,10-N-tetrabutyl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide is CCCCNC(=O)N1CCN(C(=O)NCCCC)CCN(C(=O)NCCCC)CCN(C(=O)NCCCC)CC1.
What is the InChIKey of 1-N,4-N,7-N,10-N-tetrabutyl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide?
The InChIKey is MJYDMYANXVIGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N8O4/c1-5-9-13-29-25(37)33-17-19-34(26(38)30-14-10-6-2)21-23-36(28(40)32-16-12-8-4)24-22-35(20-18-33)27(39)31-15-11-7-3/h5-24H2,1-4H3,(H,29,37)(H,30,38)(H,31,39)(H,32,40).
What are the key properties of 1-N,4-N,7-N,10-N-tetrabutyl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide?
1-N,4-N,7-N,10-N-tetrabutyl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide has a molecular weight of 568.81 g/mol, XLogP of 3.25, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N,7-N,10-N-tetrabutyl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide is sourced from PubChem (CID 10531072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).