7-bromo-11,12-diethyl-11,12-dimethyl-8-phenyl-13-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2,4(13),5(10),6,8,14-hexaene

C31H35BrN+ — CID 123745859

IUPAC7-bromo-11,12-diethyl-11,12-dimethyl-8-phenyl-13-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2,4(13),5(10),6,8,14-hexaene
SMILESCCC1(C)c2cc(-c3ccccc3)c(Br)cc2-c2cc3c(c[n+]2C1(C)CC)C1CCC3CC1
InChIInChI=1S/C31H35BrN/c1-5-30(3)27-16-24(20-10-8-7-9-11-20)28(32)17-25(27)29-18-23-21-12-14-22(15-13-21)26(23)19-33(29)31(30,4)6-2/h7-11,16-19,21-22H,5-6,12-15H2,1-4H3/q+1
InChIKeyMCBQOZJXVDGFAF-UHFFFAOYSA-N
MW501.53 g/mol
LogP8.63
Rot. Bonds3

About 7-bromo-11,12-diethyl-11,12-dimethyl-8-phenyl-13-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2,4(13),5(10),6,8,14-hexaene

7-bromo-11,12-diethyl-11,12-dimethyl-8-phenyl-13-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2,4(13),5(10),6,8,14-hexaene (PubChem CID 123745859) has the molecular formula C31H35BrN+ and a molecular weight of 501.53 g/mol. Its IUPAC name is 7-bromo-11,12-diethyl-11,12-dimethyl-8-phenyl-13-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2,4(13),5(10),6,8,14-hexaene.

Molecular Properties

Compound Name7-bromo-11,12-diethyl-11,12-dimethyl-8-phenyl-13-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2,4(13),5(10),6,8,14-hexaene
PubChem CID123745859
Molecular FormulaC31H35BrN+
Molecular Weight501.53 g/mol
Exact Mass500.19
IUPAC Name7-bromo-11,12-diethyl-11,12-dimethyl-8-phenyl-13-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2,4(13),5(10),6,8,14-hexaene
SMILESCCC1(C)c2cc(-c3ccccc3)c(Br)cc2-c2cc3c(c[n+]2C1(C)CC)C1CCC3CC1
InChIInChI=1S/C31H35BrN/c1-5-30(3)27-16-24(20-10-8-7-9-11-20)28(32)17-25(27)29-18-23-21-12-14-22(15-13-21)26(23)19-33(29)31(30,4)6-2/h7-11,16-19,21-22H,5-6,12-15H2,1-4H3/q+1
InChIKeyMCBQOZJXVDGFAF-UHFFFAOYSA-N
XLogP8.63
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 123357911
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CID 123834920
1-(2,6-dicyclopentyl-4-phenylphenyl)-5,6-diethyl-5,6-dimethyl-2,3-dihydroimidazo[2,1-a]isoquinolin-4-ium
CID 123148078
12,13-diethyl-12,13-dimethyl-14-azoniaheptacyclo[20.3.1.120,24.02,19.04,17.05,14.06,11]heptacosa-2(19),3,5(14),6,8,10,15,17-octaene
CID 123908540
9-butyl-15,16-diethyl-15,16-dimethyl-14-azoniahexacyclo[18.2.2.02,19.04,17.05,14.06,11]tetracosa-2(19),3,5(14),6(11),7,9,12,17-octaene
CID 123855583
2-butyl-6,7-diethyl-1,7-dimethyl-6-[3-[5-(2-methyl-4-phenylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]propyl]benzo[a]quinolizin-5-ium
CID 123354635
6,7-diethyl-1-fluoro-6,7,9,9,12,12-hexamethyl-10,11-dihydronaphtho[2,3-a]quinolizin-5-ium
CID 123569412
15-(2,6-dimethylphenyl)-6,7-diethyl-6,7-dimethyl-15-aza-5-azoniahexacyclo[17.3.2.02,18.04,16.05,14.08,13]tetracosa-2,4(16),5(14),8,10,12,17-heptaene
CID 123902878
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CID 175787735
azane;1-cyclopropyl-2-phenylbenzene
CID 174547513
2-cyclopropyl-4-methoxy-1-phenylbenzene
CID 173009156

Frequently Asked Questions

What is the IUPAC name of 7-bromo-11,12-diethyl-11,12-dimethyl-8-phenyl-13-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2,4(13),5(10),6,8,14-hexaene?
The IUPAC name of 7-bromo-11,12-diethyl-11,12-dimethyl-8-phenyl-13-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2,4(13),5(10),6,8,14-hexaene (CID 123745859) is 7-bromo-11,12-diethyl-11,12-dimethyl-8-phenyl-13-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2,4(13),5(10),6,8,14-hexaene.
What is the SMILES notation for 7-bromo-11,12-diethyl-11,12-dimethyl-8-phenyl-13-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2,4(13),5(10),6,8,14-hexaene?
The canonical SMILES for 7-bromo-11,12-diethyl-11,12-dimethyl-8-phenyl-13-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2,4(13),5(10),6,8,14-hexaene is CCC1(C)c2cc(-c3ccccc3)c(Br)cc2-c2cc3c(c[n+]2C1(C)CC)C1CCC3CC1.
What is the InChIKey of 7-bromo-11,12-diethyl-11,12-dimethyl-8-phenyl-13-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2,4(13),5(10),6,8,14-hexaene?
The InChIKey is MCBQOZJXVDGFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrN/c1-5-30(3)27-16-24(20-10-8-7-9-11-20)28(32)17-25(27)29-18-23-21-12-14-22(15-13-21)26(23)19-33(29)31(30,4)6-2/h7-11,16-19,21-22H,5-6,12-15H2,1-4H3/q+1.
What are the key properties of 7-bromo-11,12-diethyl-11,12-dimethyl-8-phenyl-13-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2,4(13),5(10),6,8,14-hexaene?
7-bromo-11,12-diethyl-11,12-dimethyl-8-phenyl-13-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2,4(13),5(10),6,8,14-hexaene has a molecular weight of 501.53 g/mol, XLogP of 8.63, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-11,12-diethyl-11,12-dimethyl-8-phenyl-13-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2,4(13),5(10),6,8,14-hexaene is sourced from PubChem (CID 123745859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).