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

C36H48N+ — CID 123604445

IUPAC12,12-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
SMILESC=C1c2c(cc3c(c2C)C(C)(C)C(C)(CCCCC)C3(C)C)-c2ccc3ccccc3[n+]2C1(CC)CC
InChIInChI=1S/C36H48N/c1-11-14-17-22-35(10)33(6,7)28-23-27-30-21-20-26-18-15-16-19-29(26)37(30)36(12-2,13-3)25(5)31(27)24(4)32(28)34(35,8)9/h15-16,18-21,23H,5,11-14,17,22H2,1-4,6-10H3/q+1
InChIKeyXUTBCBWLXOVZIY-UHFFFAOYSA-N
MW494.79 g/mol
LogP9.80
Rot. Bonds6

About 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

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 (PubChem CID 123604445) has the molecular formula C36H48N+ and a molecular weight of 494.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12,12-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
PubChem CID123604445
Molecular FormulaC36H48N+
Molecular Weight494.79 g/mol
Exact Mass494.38
IUPAC Name12,12-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
SMILESC=C1c2c(cc3c(c2C)C(C)(C)C(C)(CCCCC)C3(C)C)-c2ccc3ccccc3[n+]2C1(CC)CC
InChIInChI=1S/C36H48N/c1-11-14-17-22-35(10)33(6,7)28-23-27-30-21-20-26-18-15-16-19-29(26)37(30)36(12-2,13-3)25(5)31(27)24(4)32(28)34(35,8)9/h15-16,18-21,23H,5,11-14,17,22H2,1-4,6-10H3/q+1
InChIKeyXUTBCBWLXOVZIY-UHFFFAOYSA-N
XLogP9.80
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.79
LogP ≤ 59.80
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 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 with MolForge

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Related Compounds

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CID 91347039
1-methyl-2-(2,9,9-trimethylfluoren-1-yl)quinolin-1-ium
CID 164787286
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
9-methyl-2-(6-methyl-9,10-dinaphthalen-2-ylanthracen-2-yl)-11,11,12,12-tetraoctylindeno[2,1-a]fluorene
CID 123822547
18-[2-[6,7-diethyl-7-methyl-9-(2-methylheptan-2-yl)isoquinolino[2,1-a]quinolin-5-ium-6-yl]ethyl]-6-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene
CID 123749723
3,3-dipentylbenzo[g]indole
CID 174937884
6'-butyl-11-(2,6-dimethylphenyl)-12',15'-diethylspiro[1-aza-9-azoniapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3,5,7,9(18),10,12(17),13,15-octaene-19,13'-16-azoniahexacyclo[14.8.0.02,11.04,9.012,15.017,22]tetracosa-1(16),2(11),3,5,7,9,17,19,21,23-decaene]-2-one
CID 123448598
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
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
7,7-dioctylbenzo[c]fluorene
CID 59595496

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1c2c(cc3c(c2C)C(C)(C)C(C)(CCCCC)C3(C)C)-c2ccc3ccccc3[n+]2C1(CC)CC.
What is the InChIKey of 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?
The InChIKey is XUTBCBWLXOVZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N/c1-11-14-17-22-35(10)33(6,7)28-23-27-30-21-20-26-18-15-16-19-29(26)37(30)36(12-2,13-3)25(5)31(27)24(4)32(28)34(35,8)9/h15-16,18-21,23H,5,11-14,17,22H2,1-4,6-10H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 494.79 g/mol, XLogP of 9.80, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123604445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).