1,4,7,10-tetrakis(2-methylbutan-2-yl)-1,4,7,10-tetrazacyclododecane

C28H60N4 — CID 139847650

IUPAC1,4,7,10-tetrakis(2-methylbutan-2-yl)-1,4,7,10-tetrazacyclododecane
SMILESCCC(C)(C)N1CCN(C(C)(C)CC)CCN(C(C)(C)CC)CCN(C(C)(C)CC)CC1
InChIInChI=1S/C28H60N4/c1-13-25(5,6)29-17-19-30(26(7,8)14-2)21-23-32(28(11,12)16-4)24-22-31(20-18-29)27(9,10)15-3/h13-24H2,1-12H3
InChIKeySMJMIMRPDYOWJF-UHFFFAOYSA-N
MW452.82 g/mol
LogP5.96
Rot. Bonds8

About 1,4,7,10-tetrakis(2-methylbutan-2-yl)-1,4,7,10-tetrazacyclododecane

1,4,7,10-tetrakis(2-methylbutan-2-yl)-1,4,7,10-tetrazacyclododecane (PubChem CID 139847650) has the molecular formula C28H60N4 and a molecular weight of 452.82 g/mol. Its IUPAC name is 1,4,7,10-tetrakis(2-methylbutan-2-yl)-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1,4,7,10-tetrakis(2-methylbutan-2-yl)-1,4,7,10-tetrazacyclododecane
PubChem CID139847650
Molecular FormulaC28H60N4
Molecular Weight452.82 g/mol
Exact Mass452.48
IUPAC Name1,4,7,10-tetrakis(2-methylbutan-2-yl)-1,4,7,10-tetrazacyclododecane
SMILESCCC(C)(C)N1CCN(C(C)(C)CC)CCN(C(C)(C)CC)CCN(C(C)(C)CC)CC1
InChIInChI=1S/C28H60N4/c1-13-25(5,6)29-17-19-30(26(7,8)14-2)21-23-32(28(11,12)16-4)24-22-31(20-18-29)27(9,10)15-3/h13-24H2,1-12H3
InChIKeySMJMIMRPDYOWJF-UHFFFAOYSA-N
XLogP5.96
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.82
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-butan-2-yl-4-(2-methylbutan-2-yl)piperazine
CID 70907870
4-(2-methylbutan-2-yl)-1,4-thiazinane 1-oxide
CID 70270123
1-(2-methylbutan-2-yl)pyrrolidin-3-amine
CID 43315387
3-tert-butyl-1-(2-methylbutan-2-yl)pyrrolidine
CID 155259857
4-(2,4-dimethylpentan-2-yl)-1-(2-methylbutan-2-yl)piperidine
CID 153330318
4-azido-1-(2-methylbutan-2-yl)piperidine
CID 141258940
1,3-bis(2-methylbutan-2-yl)azetidine
CID 176964462
1-(2-methylbutan-2-yl)-4-(6-methyl-3-pyridinyl)piperazine
CID 155260618
1-(2-methylbutan-2-yl)piperidin-3-one
CID 139881605
1-ethyl-4-(2,4,4-trimethylpentan-2-yl)piperazine
CID 143657095
2-(4-ethylpiperazin-1-yl)-2-methylpropan-1-amine
CID 9161367
4-benzyl-1-(2-methylbutan-2-yl)piperidine
CID 70930058

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10-tetrakis(2-methylbutan-2-yl)-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1,4,7,10-tetrakis(2-methylbutan-2-yl)-1,4,7,10-tetrazacyclododecane (CID 139847650) is 1,4,7,10-tetrakis(2-methylbutan-2-yl)-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1,4,7,10-tetrakis(2-methylbutan-2-yl)-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1,4,7,10-tetrakis(2-methylbutan-2-yl)-1,4,7,10-tetrazacyclododecane is CCC(C)(C)N1CCN(C(C)(C)CC)CCN(C(C)(C)CC)CCN(C(C)(C)CC)CC1.
What is the InChIKey of 1,4,7,10-tetrakis(2-methylbutan-2-yl)-1,4,7,10-tetrazacyclododecane?
The InChIKey is SMJMIMRPDYOWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60N4/c1-13-25(5,6)29-17-19-30(26(7,8)14-2)21-23-32(28(11,12)16-4)24-22-31(20-18-29)27(9,10)15-3/h13-24H2,1-12H3.
What are the key properties of 1,4,7,10-tetrakis(2-methylbutan-2-yl)-1,4,7,10-tetrazacyclododecane?
1,4,7,10-tetrakis(2-methylbutan-2-yl)-1,4,7,10-tetrazacyclododecane has a molecular weight of 452.82 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10-tetrakis(2-methylbutan-2-yl)-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 139847650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).