11,12-diethyl-11,12-dimethyl-7-phenyl-13-azoniapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,14-hexaene

C30H34N+ — CID 123357911

IUPAC11,12-diethyl-11,12-dimethyl-7-phenyl-13-azoniapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,14-hexaene
SMILESCCC1(C)c2ccc(-c3ccccc3)cc2-c2cc3c(c[n+]2C1(C)CC)C1CCC3C1
InChIInChI=1S/C30H34N/c1-5-29(3)27-15-14-21(20-10-8-7-9-11-20)17-25(27)28-18-24-22-12-13-23(16-22)26(24)19-31(28)30(29,4)6-2/h7-11,14-15,17-19,22-23H,5-6,12-13,16H2,1-4H3/q+1
InChIKeyYAIMEJIQAJNWLK-UHFFFAOYSA-N
MW408.61 g/mol
LogP7.48
Rot. Bonds3

About 11,12-diethyl-11,12-dimethyl-7-phenyl-13-azoniapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,14-hexaene

11,12-diethyl-11,12-dimethyl-7-phenyl-13-azoniapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,14-hexaene (PubChem CID 123357911) has the molecular formula C30H34N+ and a molecular weight of 408.61 g/mol. Its IUPAC name is 11,12-diethyl-11,12-dimethyl-7-phenyl-13-azoniapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,14-hexaene.

Molecular Properties

Compound Name11,12-diethyl-11,12-dimethyl-7-phenyl-13-azoniapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,14-hexaene
PubChem CID123357911
Molecular FormulaC30H34N+
Molecular Weight408.61 g/mol
Exact Mass408.27
IUPAC Name11,12-diethyl-11,12-dimethyl-7-phenyl-13-azoniapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,14-hexaene
SMILESCCC1(C)c2ccc(-c3ccccc3)cc2-c2cc3c(c[n+]2C1(C)CC)C1CCC3C1
InChIInChI=1S/C30H34N/c1-5-29(3)27-15-14-21(20-10-8-7-9-11-20)17-25(27)28-18-24-22-12-13-23(16-22)26(24)19-31(28)30(29,4)6-2/h7-11,14-15,17-19,22-23H,5-6,12-13,16H2,1-4H3/q+1
InChIKeyYAIMEJIQAJNWLK-UHFFFAOYSA-N
XLogP7.48
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.61
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 11,12-diethyl-11,12-dimethyl-7-phenyl-13-azoniapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,14-hexaene with MolForge

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Related Compounds

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
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-10-fluoro-6,7-dimethylbenzo[a]quinolizin-5-ium
CID 123834920
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
18,19-diethyl-12,12,14,14,18,19-hexamethyl-20-azonianonacyclo[23.4.1.13,29.01,27.04,24.06,22.08,20.09,17.011,15]hentriaconta-4(24),5,7,9,11(15),16,20,22-octaene
CID 123596825
10-[3-[3-[3-(3-butylphenyl)-5-phenylphenyl]-5-phenylphenyl]phenyl]-6-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium
CID 123432091
1-(2,6-dicyclopentyl-4-phenylphenyl)-5,6-diethyl-5,6-dimethyl-2,3-dihydroimidazo[2,1-a]isoquinolin-4-ium
CID 123148078
(1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 91265950
5,6-diethyl-5-methyl-9-phenyl-6-[2-[5,5,8,8-tetramethyl-3-(2-methyl-4-phenylphenyl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]-7-azoniahexacyclo[16.3.1.02,15.04,13.07,12.016,20]docosa-2(15),3,7(12),8,10,13-hexaene
CID 123513247
2,4-diphenyl-N-(4-phenylphenyl)-N-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]aniline
CID 167260671
10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium
CID 123975519
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

Frequently Asked Questions

What is the IUPAC name of 11,12-diethyl-11,12-dimethyl-7-phenyl-13-azoniapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,14-hexaene?
The IUPAC name of 11,12-diethyl-11,12-dimethyl-7-phenyl-13-azoniapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,14-hexaene (CID 123357911) is 11,12-diethyl-11,12-dimethyl-7-phenyl-13-azoniapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,14-hexaene.
What is the SMILES notation for 11,12-diethyl-11,12-dimethyl-7-phenyl-13-azoniapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,14-hexaene?
The canonical SMILES for 11,12-diethyl-11,12-dimethyl-7-phenyl-13-azoniapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,14-hexaene is CCC1(C)c2ccc(-c3ccccc3)cc2-c2cc3c(c[n+]2C1(C)CC)C1CCC3C1.
What is the InChIKey of 11,12-diethyl-11,12-dimethyl-7-phenyl-13-azoniapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,14-hexaene?
The InChIKey is YAIMEJIQAJNWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N/c1-5-29(3)27-15-14-21(20-10-8-7-9-11-20)17-25(27)28-18-24-22-12-13-23(16-22)26(24)19-31(28)30(29,4)6-2/h7-11,14-15,17-19,22-23H,5-6,12-13,16H2,1-4H3/q+1.
What are the key properties of 11,12-diethyl-11,12-dimethyl-7-phenyl-13-azoniapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,14-hexaene?
11,12-diethyl-11,12-dimethyl-7-phenyl-13-azoniapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,14-hexaene has a molecular weight of 408.61 g/mol, XLogP of 7.48, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-diethyl-11,12-dimethyl-7-phenyl-13-azoniapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,14-hexaene is sourced from PubChem (CID 123357911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).