2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanoic acid

C12H26N4O2 — CID 58654629

IUPAC2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanoic acid
SMILESCC(C(=O)O)N1CCNCCN(C)CCNCC1
InChIInChI=1S/C12H26N4O2/c1-11(12(17)18)16-9-5-13-3-7-15(2)8-4-14-6-10-16/h11,13-14H,3-10H2,1-2H3,(H,17,18)
InChIKeyPBMNEQTYQPKRAF-UHFFFAOYSA-N
MW258.37 g/mol
LogP-1.11
Rot. Bonds2

About 2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanoic acid

2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanoic acid (PubChem CID 58654629) has the molecular formula C12H26N4O2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanoic acid
PubChem CID58654629
Molecular FormulaC12H26N4O2
Molecular Weight258.37 g/mol
Exact Mass258.21
IUPAC Name2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanoic acid
SMILESCC(C(=O)O)N1CCNCCN(C)CCNCC1
InChIInChI=1S/C12H26N4O2/c1-11(12(17)18)16-9-5-13-3-7-15(2)8-4-14-6-10-16/h11,13-14H,3-10H2,1-2H3,(H,17,18)
InChIKeyPBMNEQTYQPKRAF-UHFFFAOYSA-N
XLogP-1.11
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanoic acid?
The IUPAC name of 2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanoic acid (CID 58654629) is 2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanoic acid.
What is the SMILES notation for 2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanoic acid?
The canonical SMILES for 2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanoic acid is CC(C(=O)O)N1CCNCCN(C)CCNCC1.
What is the InChIKey of 2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanoic acid?
The InChIKey is PBMNEQTYQPKRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O2/c1-11(12(17)18)16-9-5-13-3-7-15(2)8-4-14-6-10-16/h11,13-14H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanoic acid?
2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanoic acid has a molecular weight of 258.37 g/mol, XLogP of -1.11, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanoic acid is sourced from PubChem (CID 58654629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).