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

C32H38N+ — CID 123908540

IUPAC12,13-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
SMILESCCC1(C)c2ccccc2-c2c3cc4c(cc3cc[n+]2C1(C)CC)C1CC2CC(C1)CC4C2
InChIInChI=1S/C32H38N/c1-5-31(3)29-10-8-7-9-25(29)30-28-19-27-24-16-20-13-21(17-24)15-23(14-20)26(27)18-22(28)11-12-33(30)32(31,4)6-2/h7-12,18-21,23-24H,5-6,13-17H2,1-4H3/q+1
InChIKeyVUHGDDJPLKHHFA-UHFFFAOYSA-N
MW436.66 g/mol
LogP7.99
Rot. Bonds2

About 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

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 (PubChem CID 123908540) has the molecular formula C32H38N+ and a molecular weight of 436.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12,13-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
PubChem CID123908540
Molecular FormulaC32H38N+
Molecular Weight436.66 g/mol
Exact Mass436.30
IUPAC Name12,13-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
SMILESCCC1(C)c2ccccc2-c2c3cc4c(cc3cc[n+]2C1(C)CC)C1CC2CC(C1)CC4C2
InChIInChI=1S/C32H38N/c1-5-31(3)29-10-8-7-9-25(29)30-28-19-27-24-16-20-13-21(17-24)15-23(14-20)26(27)18-22(28)11-12-33(30)32(31,4)6-2/h7-12,18-21,23-24H,5-6,13-17H2,1-4H3/q+1
InChIKeyVUHGDDJPLKHHFA-UHFFFAOYSA-N
XLogP7.99
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.66
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123569955
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
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
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
6,7-diethyl-1-fluoro-6,7,9,9,12,12-hexamethyl-10,11-dihydronaphtho[2,3-a]quinolizin-5-ium
CID 123569412
8-ethenyl-8,9-diethyl-9-methyl-14-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaene
CID 123349007
6,7-diethyl-10-fluoro-6,7-dimethylbenzo[a]quinolizin-5-ium
CID 123834920
6-ethyl-6,7-dimethyl-7-propylbenzo[a]quinolizin-5-ium
CID 123837266
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
1-(2,6-dicyclopentyl-4-phenylphenyl)-5,6-diethyl-5,6-dimethyl-2,3-dihydroimidazo[2,1-a]isoquinolin-4-ium
CID 123148078
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(C)c2ccccc2-c2c3cc4c(cc3cc[n+]2C1(C)CC)C1CC2CC(C1)CC4C2.
What is the InChIKey of 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?
The InChIKey is VUHGDDJPLKHHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N/c1-5-31(3)29-10-8-7-9-25(29)30-28-19-27-24-16-20-13-21(17-24)15-23(14-20)26(27)18-22(28)11-12-33(30)32(31,4)6-2/h7-12,18-21,23-24H,5-6,13-17H2,1-4H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 436.66 g/mol, XLogP of 7.99, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123908540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).