6-butyl-15-[2-[2-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-14,14-diethyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaene

C47H51N3S+2 — CID 123289270

IUPAC6-butyl-15-[2-[2-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-14,14-diethyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaene
SMILESCCCCc1ccc2c(c1)sc1c3c(ccc12)C(CC)(CC)C(CCc1ccccc1-c1n(-c2c(C)cccc2C)cc[n+]1C)[n+]1ccccc1-3
InChIInChI=1S/C47H51N3S/c1-7-10-18-34-22-24-37-38-25-26-39-43(45(38)51-41(37)31-34)40-21-13-14-28-49(40)42(47(39,8-2)9-3)27-23-35-19-11-12-20-36(35)46-48(6)29-30-50(46)44-32(4)16-15-17-33(44)5/h11-17,19-22,24-26,28-31,42H,7-10,18,23,27H2,1-6H3/q+2
InChIKeyJYQZKRNHQFPKBW-UHFFFAOYSA-N
MW690.01 g/mol
LogP11.50
Rot. Bonds10

About 6-butyl-15-[2-[2-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-14,14-diethyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaene

6-butyl-15-[2-[2-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-14,14-diethyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaene (PubChem CID 123289270) has the molecular formula C47H51N3S+2 and a molecular weight of 690.01 g/mol. Its IUPAC name is 6-butyl-15-[2-[2-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-14,14-diethyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaene.

Molecular Properties

Compound Name6-butyl-15-[2-[2-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-14,14-diethyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaene
PubChem CID123289270
Molecular FormulaC47H51N3S+2
Molecular Weight690.01 g/mol
Exact Mass689.38
IUPAC Name6-butyl-15-[2-[2-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-14,14-diethyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaene
SMILESCCCCc1ccc2c(c1)sc1c3c(ccc12)C(CC)(CC)C(CCc1ccccc1-c1n(-c2c(C)cccc2C)cc[n+]1C)[n+]1ccccc1-3
InChIInChI=1S/C47H51N3S/c1-7-10-18-34-22-24-37-38-25-26-39-43(45(38)51-41(37)31-34)40-21-13-14-28-49(40)42(47(39,8-2)9-3)27-23-35-19-11-12-20-36(35)46-48(6)29-30-50(46)44-32(4)16-15-17-33(44)5/h11-17,19-22,24-26,28-31,42H,7-10,18,23,27H2,1-6H3/q+2
InChIKeyJYQZKRNHQFPKBW-UHFFFAOYSA-N
XLogP11.50
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.01
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-butyl-15-[2-[2-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-14,14-diethyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaene with MolForge

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Related Compounds

6-butyl-14,14-diethyl-15-[2-[2-(1-methyl-3-propan-2-ylimidazol-1-ium-2-yl)phenyl]ethyl]-19-propan-2-yl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16(21),17,19-nonaene
CID 123979150
1-(2,6-dipropylphenyl)-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 149275149
3-butyl-8-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,9-diethyl-8H-isoquinolino[2,1-c]quinazolin-7-ium
CID 123625815
10-butyl-6,7,7-triethyl-4-methyl-6H-benzo[a]quinolizin-5-ium
CID 91804385
1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methyl-6-[2-[2-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phenyl]ethyl]imidazo[2,1-a]isoquinolin-4-ium
CID 123574868
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 58240311
2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 67980792
2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium
CID 167365680
1-[7-butyl-1,3-bis(2-methylpropyl)dibenzofuran-4-yl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123956917
8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
CID 140541510
26-(4-butyl-2-phenylphenyl)-3,8,16,16-tetramethyl-37-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.030,38.031,36.013,41]hentetraconta-9,11,13(41),14,17,19,21,23,25(40),27(39),28,30(38),31,33,35-pentadecaene
CID 174140303
7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
CID 170251973

Frequently Asked Questions

What is the IUPAC name of 6-butyl-15-[2-[2-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-14,14-diethyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaene?
The IUPAC name of 6-butyl-15-[2-[2-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-14,14-diethyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaene (CID 123289270) is 6-butyl-15-[2-[2-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-14,14-diethyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaene.
What is the SMILES notation for 6-butyl-15-[2-[2-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-14,14-diethyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaene?
The canonical SMILES for 6-butyl-15-[2-[2-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-14,14-diethyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaene is CCCCc1ccc2c(c1)sc1c3c(ccc12)C(CC)(CC)C(CCc1ccccc1-c1n(-c2c(C)cccc2C)cc[n+]1C)[n+]1ccccc1-3.
What is the InChIKey of 6-butyl-15-[2-[2-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-14,14-diethyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaene?
The InChIKey is JYQZKRNHQFPKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N3S/c1-7-10-18-34-22-24-37-38-25-26-39-43(45(38)51-41(37)31-34)40-21-13-14-28-49(40)42(47(39,8-2)9-3)27-23-35-19-11-12-20-36(35)46-48(6)29-30-50(46)44-32(4)16-15-17-33(44)5/h11-17,19-22,24-26,28-31,42H,7-10,18,23,27H2,1-6H3/q+2.
What are the key properties of 6-butyl-15-[2-[2-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-14,14-diethyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaene?
6-butyl-15-[2-[2-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-14,14-diethyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaene has a molecular weight of 690.01 g/mol, XLogP of 11.50, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-15-[2-[2-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-14,14-diethyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaene is sourced from PubChem (CID 123289270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).