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

C39H56N+ — CID 123308472

IUPAC6-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
SMILESCCCCCC1(C)CCC(C)(C)c2cc3c4[n+](ccc3cc21)C(C)(CC)C(C)(CC)c1cc(C(C)(C)C)ccc1-4
InChIInChI=1S/C39H56N/c1-12-15-16-20-37(9)22-21-36(7,8)32-26-30-27(24-33(32)37)19-23-40-34(30)29-18-17-28(35(4,5)6)25-31(29)38(10,13-2)39(40,11)14-3/h17-19,23-26H,12-16,20-22H2,1-11H3/q+1
InChIKeyRBGYMGIISARSLO-UHFFFAOYSA-N
MW538.88 g/mol
LogP10.81
Rot. Bonds6

About 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

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 (PubChem CID 123308472) has the molecular formula C39H56N+ and a molecular weight of 538.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID123308472
Molecular FormulaC39H56N+
Molecular Weight538.88 g/mol
Exact Mass538.44
IUPAC Name6-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
SMILESCCCCCC1(C)CCC(C)(C)c2cc3c4[n+](ccc3cc21)C(C)(CC)C(C)(CC)c1cc(C(C)(C)C)ccc1-4
InChIInChI=1S/C39H56N/c1-12-15-16-20-37(9)22-21-36(7,8)32-26-30-27(24-33(32)37)19-23-40-34(30)29-18-17-28(35(4,5)6)25-31(29)38(10,13-2)39(40,11)14-3/h17-19,23-26H,12-16,20-22H2,1-11H3/q+1
InChIKeyRBGYMGIISARSLO-UHFFFAOYSA-N
XLogP10.81
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.88
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
6,7-diethyl-1-fluoro-6,7,9,9,12,12-hexamethyl-10,11-dihydronaphtho[2,3-a]quinolizin-5-ium
CID 123569412
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
5,5,8,8,12,12,16,16,19,19-decamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),10,13,15(20)-hexaene;2,7-ditert-butyl-9,9-dimethylfluorene
CID 159255668
8-tert-butyl-2,5-dimethyl-16-(4-methylpentyl)-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13(18),14,16,19-nonaene
CID 123420933
2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-ol
CID 71521561
1-ethyl-1,4,4,5,5,8,8-heptamethyl-2,3,6,7-tetrahydroanthracene
CID 142986955
2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propanoic acid
CID 21474587
5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123569955
3-butyl-9,10-diethyl-14-fluoro-4,9,10,19,19-pentamethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
CID 123856737
(11R)-11-butyl-14-tert-butyl-3,11-dimethyl-3-pentyl-2-thiabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-16-ol
CID 155453568
4-(2,7-ditert-butyl-9-methylfluoren-9-yl)butan-1-amine
CID 166931195

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC1(C)CCC(C)(C)c2cc3c4[n+](ccc3cc21)C(C)(CC)C(C)(CC)c1cc(C(C)(C)C)ccc1-4.
What is the InChIKey of 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?
The InChIKey is RBGYMGIISARSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N/c1-12-15-16-20-37(9)22-21-36(7,8)32-26-30-27(24-33(32)37)19-23-40-34(30)29-18-17-28(35(4,5)6)25-31(29)38(10,13-2)39(40,11)14-3/h17-19,23-26H,12-16,20-22H2,1-11H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 538.88 g/mol, XLogP of 10.81, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123308472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).