1-(1,4,7,10-tetrazacyclododec-1-yl)octan-2-ol

C16H36N4O — CID 10661981

IUPAC1-(1,4,7,10-tetrazacyclododec-1-yl)octan-2-ol
SMILESCCCCCCC(O)CN1CCNCCNCCNCC1
InChIInChI=1S/C16H36N4O/c1-2-3-4-5-6-16(21)15-20-13-11-18-9-7-17-8-10-19-12-14-20/h16-19,21H,2-15H2,1H3
InChIKeySQBDLWMFUNUTFI-UHFFFAOYSA-N
MW300.49 g/mol
LogP0.40
Rot. Bonds7

About 1-(1,4,7,10-tetrazacyclododec-1-yl)octan-2-ol

1-(1,4,7,10-tetrazacyclododec-1-yl)octan-2-ol (PubChem CID 10661981) has the molecular formula C16H36N4O and a molecular weight of 300.49 g/mol. Its IUPAC name is 1-(1,4,7,10-tetrazacyclododec-1-yl)octan-2-ol.

Molecular Properties

Compound Name1-(1,4,7,10-tetrazacyclododec-1-yl)octan-2-ol
PubChem CID10661981
Molecular FormulaC16H36N4O
Molecular Weight300.49 g/mol
Exact Mass300.29
IUPAC Name1-(1,4,7,10-tetrazacyclododec-1-yl)octan-2-ol
SMILESCCCCCCC(O)CN1CCNCCNCCNCC1
InChIInChI=1S/C16H36N4O/c1-2-3-4-5-6-16(21)15-20-13-11-18-9-7-17-8-10-19-12-14-20/h16-19,21H,2-15H2,1H3
InChIKeySQBDLWMFUNUTFI-UHFFFAOYSA-N
XLogP0.40
TPSA59.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4,7,10-tetrazacyclododec-1-yl)octan-2-ol?
The IUPAC name of 1-(1,4,7,10-tetrazacyclododec-1-yl)octan-2-ol (CID 10661981) is 1-(1,4,7,10-tetrazacyclododec-1-yl)octan-2-ol.
What is the SMILES notation for 1-(1,4,7,10-tetrazacyclododec-1-yl)octan-2-ol?
The canonical SMILES for 1-(1,4,7,10-tetrazacyclododec-1-yl)octan-2-ol is CCCCCCC(O)CN1CCNCCNCCNCC1.
What is the InChIKey of 1-(1,4,7,10-tetrazacyclododec-1-yl)octan-2-ol?
The InChIKey is SQBDLWMFUNUTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N4O/c1-2-3-4-5-6-16(21)15-20-13-11-18-9-7-17-8-10-19-12-14-20/h16-19,21H,2-15H2,1H3.
What are the key properties of 1-(1,4,7,10-tetrazacyclododec-1-yl)octan-2-ol?
1-(1,4,7,10-tetrazacyclododec-1-yl)octan-2-ol has a molecular weight of 300.49 g/mol, XLogP of 0.40, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4,7,10-tetrazacyclododec-1-yl)octan-2-ol is sourced from PubChem (CID 10661981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).