1,3,6,9-tetrazacyclododecan-1-amine

C8H21N5 — CID 57041042

IUPAC1,3,6,9-tetrazacyclododecan-1-amine
SMILESNN1CCCNCCNCCNC1
InChIInChI=1S/C8H21N5/c9-13-7-1-2-10-3-4-11-5-6-12-8-13/h10-12H,1-9H2
InChIKeyXXXOJOBGVKORFB-UHFFFAOYSA-N
MW187.29 g/mol
LogP-1.71
Rot. Bonds

About 1,3,6,9-tetrazacyclododecan-1-amine

1,3,6,9-tetrazacyclododecan-1-amine (PubChem CID 57041042) has the molecular formula C8H21N5 and a molecular weight of 187.29 g/mol. Its IUPAC name is 1,3,6,9-tetrazacyclododecan-1-amine.

Molecular Properties

Compound Name1,3,6,9-tetrazacyclododecan-1-amine
PubChem CID57041042
Molecular FormulaC8H21N5
Molecular Weight187.29 g/mol
Exact Mass187.18
IUPAC Name1,3,6,9-tetrazacyclododecan-1-amine
SMILESNN1CCCNCCNCCNC1
InChIInChI=1S/C8H21N5/c9-13-7-1-2-10-3-4-11-5-6-12-8-13/h10-12H,1-9H2
InChIKeyXXXOJOBGVKORFB-UHFFFAOYSA-N
XLogP-1.71
TPSA65.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 5-1.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,6,9-tetrazacyclododecan-1-amine?
The IUPAC name of 1,3,6,9-tetrazacyclododecan-1-amine (CID 57041042) is 1,3,6,9-tetrazacyclododecan-1-amine.
What is the SMILES notation for 1,3,6,9-tetrazacyclododecan-1-amine?
The canonical SMILES for 1,3,6,9-tetrazacyclododecan-1-amine is NN1CCCNCCNCCNC1.
What is the InChIKey of 1,3,6,9-tetrazacyclododecan-1-amine?
The InChIKey is XXXOJOBGVKORFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21N5/c9-13-7-1-2-10-3-4-11-5-6-12-8-13/h10-12H,1-9H2.
What are the key properties of 1,3,6,9-tetrazacyclododecan-1-amine?
1,3,6,9-tetrazacyclododecan-1-amine has a molecular weight of 187.29 g/mol, XLogP of -1.71, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,9-tetrazacyclododecan-1-amine is sourced from PubChem (CID 57041042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).