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

C33H42N+ — CID 123855583

IUPAC9-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
SMILESCCCCc1ccc2c3[n+](ccc2c1)C(C)(CC)C(C)(CC)c1cc2c(cc1-3)C1CCC2CC1
InChIInChI=1S/C33H42N/c1-6-9-10-22-11-16-26-25(19-22)17-18-34-31(26)29-20-27-23-12-14-24(15-13-23)28(27)21-30(29)32(4,7-2)33(34,5)8-3/h11,16-21,23-24H,6-10,12-15H2,1-5H3/q+1
InChIKeyYRMCAGBISXKQBH-UHFFFAOYSA-N
MW452.71 g/mol
LogP8.70
Rot. Bonds5

About 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

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 (PubChem CID 123855583) has the molecular formula C33H42N+ and a molecular weight of 452.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID123855583
Molecular FormulaC33H42N+
Molecular Weight452.71 g/mol
Exact Mass452.33
IUPAC Name9-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
SMILESCCCCc1ccc2c3[n+](ccc2c1)C(C)(CC)C(C)(CC)c1cc2c(cc1-3)C1CCC2CC1
InChIInChI=1S/C33H42N/c1-6-9-10-22-11-16-26-25(19-22)17-18-34-31(26)29-20-27-23-12-14-24(15-13-23)28(27)21-30(29)32(4,7-2)33(34,5)8-3/h11,16-21,23-24H,6-10,12-15H2,1-5H3/q+1
InChIKeyYRMCAGBISXKQBH-UHFFFAOYSA-N
XLogP8.70
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.71
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 123908540
6-tert-butyl-9,10-diethyl-9,10,17,20,20-pentamethyl-17-pentyl-11-azoniapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),4,6,12,14,16(21)-octaene
CID 123308472
3-butyl-9,9-diethyl-8-methylideneisoquinolino[1,2-a]isoquinolin-7-ium
CID 123306134
1-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123566790
2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123570013
(1S,8R)-4-butyltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 10726726
16-butyl-2,5-diethyl-4-[1-(1-methylpyridin-1-ium-2-yl)naphthalen-2-yl]-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13(18),14,16,19-nonaene
CID 123266787
12-butyl-18,18-diethyl-27-oxa-17,20-diazoniahexacyclo[17.8.0.02,7.08,17.09,14.020,25]heptacosa-1(19),2,4,6,8(17),9(14),10,12,15,20,22,24-dodecaen-26-one
CID 123320543
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
6-butyl-2-ethyl-1-[2-(3-methylpentan-3-yl)phenyl]isoquinolin-2-ium
CID 123489768
8,8-diethyl-13-pentylisoquinolino[1,2-a][2]benzazepin-7-ium
CID 123584763
6,7-diethyl-1-fluoro-6,7,9,9,12,12-hexamethyl-10,11-dihydronaphtho[2,3-a]quinolizin-5-ium
CID 123569412

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1ccc2c3[n+](ccc2c1)C(C)(CC)C(C)(CC)c1cc2c(cc1-3)C1CCC2CC1.
What is the InChIKey of 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?
The InChIKey is YRMCAGBISXKQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N/c1-6-9-10-22-11-16-26-25(19-22)17-18-34-31(26)29-20-27-23-12-14-24(15-13-23)28(27)21-30(29)32(4,7-2)33(34,5)8-3/h11,16-21,23-24H,6-10,12-15H2,1-5H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 452.71 g/mol, XLogP of 8.70, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123855583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).