2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]acetic acid

C14H29N3O2 — CID 91056686

IUPAC2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]acetic acid
SMILESCC(C)N1CCN(CC(=O)O)CCN(C(C)C)CC1
InChIInChI=1S/C14H29N3O2/c1-12(2)16-7-5-15(11-14(18)19)6-8-17(10-9-16)13(3)4/h12-13H,5-11H2,1-4H3,(H,18,19)
InChIKeyDJRZZGPBDGXVIE-UHFFFAOYSA-N
MW271.40 g/mol
LogP0.81
Rot. Bonds4

About 2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]acetic acid

2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 91056686) has the molecular formula C14H29N3O2 and a molecular weight of 271.40 g/mol. Its IUPAC name is 2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID91056686
Molecular FormulaC14H29N3O2
Molecular Weight271.40 g/mol
Exact Mass271.23
IUPAC Name2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]acetic acid
SMILESCC(C)N1CCN(CC(=O)O)CCN(C(C)C)CC1
InChIInChI=1S/C14H29N3O2/c1-12(2)16-7-5-15(11-14(18)19)6-8-17(10-9-16)13(3)4/h12-13H,5-11H2,1-4H3,(H,18,19)
InChIKeyDJRZZGPBDGXVIE-UHFFFAOYSA-N
XLogP0.81
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]acetic acid (CID 91056686) is 2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]acetic acid is CC(C)N1CCN(CC(=O)O)CCN(C(C)C)CC1.
What is the InChIKey of 2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is DJRZZGPBDGXVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2/c1-12(2)16-7-5-15(11-14(18)19)6-8-17(10-9-16)13(3)4/h12-13H,5-11H2,1-4H3,(H,18,19).
What are the key properties of 2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]acetic acid?
2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 271.40 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 91056686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).