octadecakis(non-1-ene);1-oxa-2,3,4,5-tetrazacyclododecane

C169H342N4O — CID 158054871

IUPACoctadecakis(non-1-ene);1-oxa-2,3,4,5-tetrazacyclododecane
SMILESC1CCCNNNNOCCC1.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC
InChIInChI=1S/18C9H18.C7H18N4O/c18*1-3-5-7-9-8-6-4-2;1-2-4-6-8-9-10-11-12-7-5-3-1/h18*3H,1,4-9H2,2H3;8-11H,1-7H2
InChIKeyFJXOTPHKPCCYHX-UHFFFAOYSA-N
MW2446.62 g/mol
LogP63.58
Rot. Bonds108

About octadecakis(non-1-ene);1-oxa-2,3,4,5-tetrazacyclododecane

octadecakis(non-1-ene);1-oxa-2,3,4,5-tetrazacyclododecane (PubChem CID 158054871) has the molecular formula C169H342N4O and a molecular weight of 2446.62 g/mol. Its IUPAC name is octadecakis(non-1-ene);1-oxa-2,3,4,5-tetrazacyclododecane.

Molecular Properties

Compound Nameoctadecakis(non-1-ene);1-oxa-2,3,4,5-tetrazacyclododecane
PubChem CID158054871
Molecular FormulaC169H342N4O
Molecular Weight2446.62 g/mol
Exact Mass2444.68
IUPAC Nameoctadecakis(non-1-ene);1-oxa-2,3,4,5-tetrazacyclododecane
SMILESC1CCCNNNNOCCC1.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC
InChIInChI=1S/18C9H18.C7H18N4O/c18*1-3-5-7-9-8-6-4-2;1-2-4-6-8-9-10-11-12-7-5-3-1/h18*3H,1,4-9H2,2H3;8-11H,1-7H2
InChIKeyFJXOTPHKPCCYHX-UHFFFAOYSA-N
XLogP63.58
TPSA57.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds108
Heavy Atoms174
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002446.62
LogP ≤ 563.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octadecakis(non-1-ene);1-oxa-2,3,4,5-tetrazacyclododecane?
The IUPAC name of octadecakis(non-1-ene);1-oxa-2,3,4,5-tetrazacyclododecane (CID 158054871) is octadecakis(non-1-ene);1-oxa-2,3,4,5-tetrazacyclododecane.
What is the SMILES notation for octadecakis(non-1-ene);1-oxa-2,3,4,5-tetrazacyclododecane?
The canonical SMILES for octadecakis(non-1-ene);1-oxa-2,3,4,5-tetrazacyclododecane is C1CCCNNNNOCCC1.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.C=CCCCCCCC.
What is the InChIKey of octadecakis(non-1-ene);1-oxa-2,3,4,5-tetrazacyclododecane?
The InChIKey is FJXOTPHKPCCYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/18C9H18.C7H18N4O/c18*1-3-5-7-9-8-6-4-2;1-2-4-6-8-9-10-11-12-7-5-3-1/h18*3H,1,4-9H2,2H3;8-11H,1-7H2.
What are the key properties of octadecakis(non-1-ene);1-oxa-2,3,4,5-tetrazacyclododecane?
octadecakis(non-1-ene);1-oxa-2,3,4,5-tetrazacyclododecane has a molecular weight of 2446.62 g/mol, XLogP of 63.58, 108 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecakis(non-1-ene);1-oxa-2,3,4,5-tetrazacyclododecane is sourced from PubChem (CID 158054871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).