10-propan-2-yloxybenzo[b]quinolizin-5-ium hexafluorophosphate

C16H16F6NOP — CID 19047502

IUPAC10-propan-2-yloxybenzo[b]quinolizin-5-ium hexafluorophosphate
SMILESCC(C)Oc1cccc2c[n+]3ccccc3cc12.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C16H16NO.F6P/c1-12(2)18-16-8-5-6-13-11-17-9-4-3-7-14(17)10-15(13)16;1-7(2,3,4,5)6/h3-12H,1-2H3;/q+1;-1
InChIKeyZEJSEBUJOPSWCA-UHFFFAOYSA-N
MW383.27 g/mol
LogP6.75
Rot. Bonds2

About 10-propan-2-yloxybenzo[b]quinolizin-5-ium hexafluorophosphate

10-propan-2-yloxybenzo[b]quinolizin-5-ium hexafluorophosphate (PubChem CID 19047502) has the molecular formula C16H16F6NOP and a molecular weight of 383.27 g/mol. Its IUPAC name is 10-propan-2-yloxybenzo[b]quinolizin-5-ium hexafluorophosphate.

Molecular Properties

Compound Name10-propan-2-yloxybenzo[b]quinolizin-5-ium hexafluorophosphate
PubChem CID19047502
Molecular FormulaC16H16F6NOP
Molecular Weight383.27 g/mol
Exact Mass383.09
IUPAC Name10-propan-2-yloxybenzo[b]quinolizin-5-ium hexafluorophosphate
SMILESCC(C)Oc1cccc2c[n+]3ccccc3cc12.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C16H16NO.F6P/c1-12(2)18-16-8-5-6-13-11-17-9-4-3-7-14(17)10-15(13)16;1-7(2,3,4,5)6/h3-12H,1-2H3;/q+1;-1
InChIKeyZEJSEBUJOPSWCA-UHFFFAOYSA-N
XLogP6.75
TPSA13.33 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.27
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9-propan-2-yloxyanthracene
CID 13287348
5,21,28,44-tetrazoniaundecacyclo[42.2.2.22,5.221,24.225,28.16,10.111,15.116,20.129,33.134,38.139,43]hexaconta-1(46),2(60),3,5(59),6,8,10(58),11(57),12,14,16(56),17,19,21(55),22,24(54),25,27,29,31,33(51),34,36,38(50),39(49),40,42,44,47,52-triacontaene tetrahexafluorophosphate
CID 139193605
1,2-di(propan-2-yloxy)anthracene
CID 174565596
1-propan-2-yloxyperylene
CID 57281730
1-[6,7-di(propan-2-yloxy)naphthalen-1-yl]-6,7-di(propan-2-yloxy)naphthalene
CID 162469481
1-(1-phenylethoxy)anthracene
CID 87845539
CID 18764013
CID 18764013
[2,3-di(propan-2-yloxy)phenyl]phosphane
CID 21468187
3,13-dimethyl-9,16-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene ditetrafluoroborate
CID 11533154
benzo[b]quinolizin-5-ium-8-amine
CID 15509758
1-(difluoromethoxy)-6,7-dimethylnaphthalene
CID 56838953
2-bromo-1,3-di(propan-2-yloxy)benzene
CID 102493711

Frequently Asked Questions

What is the IUPAC name of 10-propan-2-yloxybenzo[b]quinolizin-5-ium hexafluorophosphate?
The IUPAC name of 10-propan-2-yloxybenzo[b]quinolizin-5-ium hexafluorophosphate (CID 19047502) is 10-propan-2-yloxybenzo[b]quinolizin-5-ium hexafluorophosphate.
What is the SMILES notation for 10-propan-2-yloxybenzo[b]quinolizin-5-ium hexafluorophosphate?
The canonical SMILES for 10-propan-2-yloxybenzo[b]quinolizin-5-ium hexafluorophosphate is CC(C)Oc1cccc2c[n+]3ccccc3cc12.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 10-propan-2-yloxybenzo[b]quinolizin-5-ium hexafluorophosphate?
The InChIKey is ZEJSEBUJOPSWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16NO.F6P/c1-12(2)18-16-8-5-6-13-11-17-9-4-3-7-14(17)10-15(13)16;1-7(2,3,4,5)6/h3-12H,1-2H3;/q+1;-1.
What are the key properties of 10-propan-2-yloxybenzo[b]quinolizin-5-ium hexafluorophosphate?
10-propan-2-yloxybenzo[b]quinolizin-5-ium hexafluorophosphate has a molecular weight of 383.27 g/mol, XLogP of 6.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-propan-2-yloxybenzo[b]quinolizin-5-ium hexafluorophosphate is sourced from PubChem (CID 19047502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).