19,19-diethyl-5,5,7,11,11-pentamethyl-20-methylidene-7-pentyl-18-azoniapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene

C34H46N+ — CID 123682897

IUPAC19,19-diethyl-5,5,7,11,11-pentamethyl-20-methylidene-7-pentyl-18-azoniapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene
SMILESC=C1C2=C(c3cccc[n+]3C1(CC)CC)C(C)(C)c1cc3c(cc12)C(C)(C)CC3(C)CCCCC
InChIInChI=1S/C34H46N/c1-10-13-15-18-33(9)22-31(5,6)26-20-24-25(21-27(26)33)32(7,8)30-28-17-14-16-19-35(28)34(11-2,12-3)23(4)29(24)30/h14,16-17,19-21H,4,10-13,15,18,22H2,1-3,5-9H3/q+1
InChIKeyXKBOPTAUOFPBHZ-UHFFFAOYSA-N
MW468.75 g/mol
LogP8.78
Rot. Bonds6

About 19,19-diethyl-5,5,7,11,11-pentamethyl-20-methylidene-7-pentyl-18-azoniapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene

19,19-diethyl-5,5,7,11,11-pentamethyl-20-methylidene-7-pentyl-18-azoniapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene (PubChem CID 123682897) has the molecular formula C34H46N+ and a molecular weight of 468.75 g/mol. Its IUPAC name is 19,19-diethyl-5,5,7,11,11-pentamethyl-20-methylidene-7-pentyl-18-azoniapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene.

Molecular Properties

Compound Name19,19-diethyl-5,5,7,11,11-pentamethyl-20-methylidene-7-pentyl-18-azoniapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene
PubChem CID123682897
Molecular FormulaC34H46N+
Molecular Weight468.75 g/mol
Exact Mass468.36
IUPAC Name19,19-diethyl-5,5,7,11,11-pentamethyl-20-methylidene-7-pentyl-18-azoniapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene
SMILESC=C1C2=C(c3cccc[n+]3C1(CC)CC)C(C)(C)c1cc3c(cc12)C(C)(C)CC3(C)CCCCC
InChIInChI=1S/C34H46N/c1-10-13-15-18-33(9)22-31(5,6)26-20-24-25(21-27(26)33)32(7,8)30-28-17-14-16-19-35(28)34(11-2,12-3)23(4)29(24)30/h14,16-17,19-21H,4,10-13,15,18,22H2,1-3,5-9H3/q+1
InChIKeyXKBOPTAUOFPBHZ-UHFFFAOYSA-N
XLogP8.78
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.75
LogP ≤ 58.78
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 19,19-diethyl-5,5,7,11,11-pentamethyl-20-methylidene-7-pentyl-18-azoniapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene 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

6,6-diethyl-12,12-dimethyl-7-methylidene-10-(4-propylphenyl)indeno[2,1-a]quinolizin-5-ium
CID 123357561
7,7-diethyl-9,9,11,11-tetramethyl-6-methylidene-10H-indeno[5,6-a]quinolizin-5-ium
CID 123607172
10-[3-(3,5-diphenylphenyl)phenyl]-6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium
CID 123442926
5-butyl-10,12-diethyl-8,10,11,12-tetramethyl-13-azoniapentacyclo[9.7.1.02,7.08,19.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaene
CID 123775962
6,6,12,12-tetraoctyl-2-N,8-N-diphenyl-2-N,8-N-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)indeno[1,2-b]fluorene-2,8-diamine
CID 154982044
17-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 123439269
10,10-diethyl-14,14,16,16-tetramethyl-11-azoniatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,8,12,17-heptaene
CID 123891970
12,12-diethyl-5,5,6,7,7,9-hexamethyl-11-methylidene-6-pentyl-13-azoniapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 123604445
7,7,24,24-tetraoctylnonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1,3(18),4,6(14),8,10,12,15,19,21,23(31),25,27,29,32-pentadecaene
CID 101489887
9-butyl-6,7-diethyl-6-methyl-7-[2-[5,5,8,8-tetramethyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]benzo[a]quinolizin-5-ium
CID 123198924
5-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-7-phenylindolo[2,3-b]carbazole
CID 123671587
6-ethyl-6,7-dimethyl-7-propylbenzo[a]quinolizin-5-ium
CID 123837266

Frequently Asked Questions

What is the IUPAC name of 19,19-diethyl-5,5,7,11,11-pentamethyl-20-methylidene-7-pentyl-18-azoniapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene?
The IUPAC name of 19,19-diethyl-5,5,7,11,11-pentamethyl-20-methylidene-7-pentyl-18-azoniapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene (CID 123682897) is 19,19-diethyl-5,5,7,11,11-pentamethyl-20-methylidene-7-pentyl-18-azoniapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene.
What is the SMILES notation for 19,19-diethyl-5,5,7,11,11-pentamethyl-20-methylidene-7-pentyl-18-azoniapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene?
The canonical SMILES for 19,19-diethyl-5,5,7,11,11-pentamethyl-20-methylidene-7-pentyl-18-azoniapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene is C=C1C2=C(c3cccc[n+]3C1(CC)CC)C(C)(C)c1cc3c(cc12)C(C)(C)CC3(C)CCCCC.
What is the InChIKey of 19,19-diethyl-5,5,7,11,11-pentamethyl-20-methylidene-7-pentyl-18-azoniapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene?
The InChIKey is XKBOPTAUOFPBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N/c1-10-13-15-18-33(9)22-31(5,6)26-20-24-25(21-27(26)33)32(7,8)30-28-17-14-16-19-35(28)34(11-2,12-3)23(4)29(24)30/h14,16-17,19-21H,4,10-13,15,18,22H2,1-3,5-9H3/q+1.
What are the key properties of 19,19-diethyl-5,5,7,11,11-pentamethyl-20-methylidene-7-pentyl-18-azoniapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene?
19,19-diethyl-5,5,7,11,11-pentamethyl-20-methylidene-7-pentyl-18-azoniapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene has a molecular weight of 468.75 g/mol, XLogP of 8.78, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 19,19-diethyl-5,5,7,11,11-pentamethyl-20-methylidene-7-pentyl-18-azoniapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene is sourced from PubChem (CID 123682897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).