7'-(4-butylphenyl)-2',2'-diethyl-5'-(trifluoromethyl)spiro[1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene-15,3'-5H-1,4-dioxepine]

C33H33F3NO2+ — CID 91378283

IUPAC7'-(4-butylphenyl)-2',2'-diethyl-5'-(trifluoromethyl)spiro[1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene-15,3'-5H-1,4-dioxepine]
SMILESCCCCc1ccc(C2=CC(C(F)(F)F)OC3(c4cccc5ccc6ccc[n+]3c6c45)C(CC)(CC)O2)cc1
InChIInChI=1S/C33H33F3NO2/c1-4-7-10-22-14-16-23(17-15-22)27-21-28(33(34,35)36)39-32(31(5-2,6-3)38-27)26-13-8-11-24-18-19-25-12-9-20-37(32)30(25)29(24)26/h8-9,11-21,28H,4-7,10H2,1-3H3/q+1
InChIKeyLOFYUIDRIHWZPP-UHFFFAOYSA-N
MW532.63 g/mol
LogP8.22
Rot. Bonds6

About 7'-(4-butylphenyl)-2',2'-diethyl-5'-(trifluoromethyl)spiro[1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene-15,3'-5H-1,4-dioxepine]

7'-(4-butylphenyl)-2',2'-diethyl-5'-(trifluoromethyl)spiro[1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene-15,3'-5H-1,4-dioxepine] (PubChem CID 91378283) has the molecular formula C33H33F3NO2+ and a molecular weight of 532.63 g/mol. Its IUPAC name is 7'-(4-butylphenyl)-2',2'-diethyl-5'-(trifluoromethyl)spiro[1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene-15,3'-5H-1,4-dioxepine].

Molecular Properties

Compound Name7'-(4-butylphenyl)-2',2'-diethyl-5'-(trifluoromethyl)spiro[1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene-15,3'-5H-1,4-dioxepine]
PubChem CID91378283
Molecular FormulaC33H33F3NO2+
Molecular Weight532.63 g/mol
Exact Mass532.25
IUPAC Name7'-(4-butylphenyl)-2',2'-diethyl-5'-(trifluoromethyl)spiro[1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene-15,3'-5H-1,4-dioxepine]
SMILESCCCCc1ccc(C2=CC(C(F)(F)F)OC3(c4cccc5ccc6ccc[n+]3c6c45)C(CC)(CC)O2)cc1
InChIInChI=1S/C33H33F3NO2/c1-4-7-10-22-14-16-23(17-15-22)27-21-28(33(34,35)36)39-32(31(5-2,6-3)38-27)26-13-8-11-24-18-19-25-12-9-20-37(32)30(25)29(24)26/h8-9,11-21,28H,4-7,10H2,1-3H3/q+1
InChIKeyLOFYUIDRIHWZPP-UHFFFAOYSA-N
XLogP8.22
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7'-(4-butylphenyl)-2',2'-diethyl-5'-(trifluoromethyl)spiro[1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene-15,3'-5H-1,4-dioxepine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7'-(4-butylphenyl)-2',2'-diethyl-5'-(trifluoromethyl)spiro[1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene-15,3'-5H-1,4-dioxepine]?
The IUPAC name of 7'-(4-butylphenyl)-2',2'-diethyl-5'-(trifluoromethyl)spiro[1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene-15,3'-5H-1,4-dioxepine] (CID 91378283) is 7'-(4-butylphenyl)-2',2'-diethyl-5'-(trifluoromethyl)spiro[1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene-15,3'-5H-1,4-dioxepine].
What is the SMILES notation for 7'-(4-butylphenyl)-2',2'-diethyl-5'-(trifluoromethyl)spiro[1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene-15,3'-5H-1,4-dioxepine]?
The canonical SMILES for 7'-(4-butylphenyl)-2',2'-diethyl-5'-(trifluoromethyl)spiro[1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene-15,3'-5H-1,4-dioxepine] is CCCCc1ccc(C2=CC(C(F)(F)F)OC3(c4cccc5ccc6ccc[n+]3c6c45)C(CC)(CC)O2)cc1.
What is the InChIKey of 7'-(4-butylphenyl)-2',2'-diethyl-5'-(trifluoromethyl)spiro[1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene-15,3'-5H-1,4-dioxepine]?
The InChIKey is LOFYUIDRIHWZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3NO2/c1-4-7-10-22-14-16-23(17-15-22)27-21-28(33(34,35)36)39-32(31(5-2,6-3)38-27)26-13-8-11-24-18-19-25-12-9-20-37(32)30(25)29(24)26/h8-9,11-21,28H,4-7,10H2,1-3H3/q+1.
What are the key properties of 7'-(4-butylphenyl)-2',2'-diethyl-5'-(trifluoromethyl)spiro[1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene-15,3'-5H-1,4-dioxepine]?
7'-(4-butylphenyl)-2',2'-diethyl-5'-(trifluoromethyl)spiro[1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene-15,3'-5H-1,4-dioxepine] has a molecular weight of 532.63 g/mol, XLogP of 8.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-(4-butylphenyl)-2',2'-diethyl-5'-(trifluoromethyl)spiro[1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene-15,3'-5H-1,4-dioxepine] is sourced from PubChem (CID 91378283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).