1,2,3,4-tetrazacycloheptadec-3-ene-5-carboxylic acid

C14H28N4O2 — CID 175958299

IUPAC1,2,3,4-tetrazacycloheptadec-3-ene-5-carboxylic acid
SMILESO=C(O)C1CCCCCCCCCCCCNN/N=N\1
InChIInChI=1S/C14H28N4O2/c19-14(20)13-11-9-7-5-3-1-2-4-6-8-10-12-15-17-18-16-13/h13H,1-12H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyMPWWIZISDOZYRG-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.21
Rot. Bonds1

About 1,2,3,4-tetrazacycloheptadec-3-ene-5-carboxylic acid

1,2,3,4-tetrazacycloheptadec-3-ene-5-carboxylic acid (PubChem CID 175958299) has the molecular formula C14H28N4O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1,2,3,4-tetrazacycloheptadec-3-ene-5-carboxylic acid.

Molecular Properties

Compound Name1,2,3,4-tetrazacycloheptadec-3-ene-5-carboxylic acid
PubChem CID175958299
Molecular FormulaC14H28N4O2
Molecular Weight284.40 g/mol
Exact Mass284.22
IUPAC Name1,2,3,4-tetrazacycloheptadec-3-ene-5-carboxylic acid
SMILESO=C(O)C1CCCCCCCCCCCCNN/N=N\1
InChIInChI=1S/C14H28N4O2/c19-14(20)13-11-9-7-5-3-1-2-4-6-8-10-12-15-17-18-16-13/h13H,1-12H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyMPWWIZISDOZYRG-UHFFFAOYSA-N
XLogP3.21
TPSA86.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrazacycloheptadec-3-ene-5-carboxylic acid?
The IUPAC name of 1,2,3,4-tetrazacycloheptadec-3-ene-5-carboxylic acid (CID 175958299) is 1,2,3,4-tetrazacycloheptadec-3-ene-5-carboxylic acid.
What is the SMILES notation for 1,2,3,4-tetrazacycloheptadec-3-ene-5-carboxylic acid?
The canonical SMILES for 1,2,3,4-tetrazacycloheptadec-3-ene-5-carboxylic acid is O=C(O)C1CCCCCCCCCCCCNN/N=N\1.
What is the InChIKey of 1,2,3,4-tetrazacycloheptadec-3-ene-5-carboxylic acid?
The InChIKey is MPWWIZISDOZYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O2/c19-14(20)13-11-9-7-5-3-1-2-4-6-8-10-12-15-17-18-16-13/h13H,1-12H2,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 1,2,3,4-tetrazacycloheptadec-3-ene-5-carboxylic acid?
1,2,3,4-tetrazacycloheptadec-3-ene-5-carboxylic acid has a molecular weight of 284.40 g/mol, XLogP of 3.21, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrazacycloheptadec-3-ene-5-carboxylic acid is sourced from PubChem (CID 175958299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).