7-heptadecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione;oxovanadium

C30H50N2O5V — CID 153490416

IUPAC7-heptadecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione;oxovanadium
SMILESCCCCCCCCCCCCCCCCCN1CCOC(=O)Cc2cccc(n2)CC(=O)OCC1.O=[V]
InChIInChI=1S/C30H50N2O4.O.V/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-32-21-23-35-29(33)25-27-18-17-19-28(31-27)26-30(34)36-24-22-32;;/h17-19H,2-16,20-26H2,1H3;;
InChIKeyZBZUPUKSPOTUJS-UHFFFAOYSA-N
MW569.68 g/mol
LogP6.32
Rot. Bonds16

About 7-heptadecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione;oxovanadium

7-heptadecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione;oxovanadium (PubChem CID 153490416) has the molecular formula C30H50N2O5V and a molecular weight of 569.68 g/mol. Its IUPAC name is 7-heptadecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione;oxovanadium.

Molecular Properties

Compound Name7-heptadecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione;oxovanadium
PubChem CID153490416
Molecular FormulaC30H50N2O5V
Molecular Weight569.68 g/mol
Exact Mass569.32
IUPAC Name7-heptadecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione;oxovanadium
SMILESCCCCCCCCCCCCCCCCCN1CCOC(=O)Cc2cccc(n2)CC(=O)OCC1.O=[V]
InChIInChI=1S/C30H50N2O4.O.V/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-32-21-23-35-29(33)25-27-18-17-19-28(31-27)26-30(34)36-24-22-32;;/h17-19H,2-16,20-26H2,1H3;;
InChIKeyZBZUPUKSPOTUJS-UHFFFAOYSA-N
XLogP6.32
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.68
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 101326453
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CID 544653

Frequently Asked Questions

What is the IUPAC name of 7-heptadecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione;oxovanadium?
The IUPAC name of 7-heptadecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione;oxovanadium (CID 153490416) is 7-heptadecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione;oxovanadium.
What is the SMILES notation for 7-heptadecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione;oxovanadium?
The canonical SMILES for 7-heptadecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione;oxovanadium is CCCCCCCCCCCCCCCCCN1CCOC(=O)Cc2cccc(n2)CC(=O)OCC1.O=[V].
What is the InChIKey of 7-heptadecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione;oxovanadium?
The InChIKey is ZBZUPUKSPOTUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N2O4.O.V/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-32-21-23-35-29(33)25-27-18-17-19-28(31-27)26-30(34)36-24-22-32;;/h17-19H,2-16,20-26H2,1H3;;.
What are the key properties of 7-heptadecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione;oxovanadium?
7-heptadecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione;oxovanadium has a molecular weight of 569.68 g/mol, XLogP of 6.32, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-heptadecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione;oxovanadium is sourced from PubChem (CID 153490416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).