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

C45H55N3S+2 — CID 123979150

IUPAC6-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
SMILESCCCCc1ccc2c(c1)sc1c3c(ccc12)C(CC)(CC)C(CCc1ccccc1-c1n(C(C)C)cc[n+]1C)[n+]1ccc(C(C)C)cc1-3
InChIInChI=1S/C45H55N3S/c1-9-12-15-32-18-20-36-37-21-22-38-42(43(37)49-40(36)28-32)39-29-34(30(4)5)24-25-48(39)41(45(38,10-2)11-3)23-19-33-16-13-14-17-35(33)44-46(8)26-27-47(44)31(6)7/h13-14,16-18,20-22,24-31,41H,9-12,15,19,23H2,1-8H3/q+2
InChIKeyXGPWKMWQJDYGEW-UHFFFAOYSA-N
MW670.02 g/mol
LogP11.59
Rot. Bonds11

About 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

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 (PubChem CID 123979150) has the molecular formula C45H55N3S+2 and a molecular weight of 670.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID123979150
Molecular FormulaC45H55N3S+2
Molecular Weight670.02 g/mol
Exact Mass669.41
IUPAC Name6-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
SMILESCCCCc1ccc2c(c1)sc1c3c(ccc12)C(CC)(CC)C(CCc1ccccc1-c1n(C(C)C)cc[n+]1C)[n+]1ccc(C(C)C)cc1-3
InChIInChI=1S/C45H55N3S/c1-9-12-15-32-18-20-36-37-21-22-38-42(43(37)49-40(36)28-32)39-29-34(30(4)5)24-25-48(39)41(45(38,10-2)11-3)23-19-33-16-13-14-17-35(33)44-46(8)26-27-47(44)31(6)7/h13-14,16-18,20-22,24-31,41H,9-12,15,19,23H2,1-8H3/q+2
InChIKeyXGPWKMWQJDYGEW-UHFFFAOYSA-N
XLogP11.59
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.02
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 67980792
10-butyl-6,7,7-triethyl-4-methyl-6H-benzo[a]quinolizin-5-ium
CID 91804385
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
4-[3-[9-(4-butylphenyl)-10-phenylanthracen-2-yl]phenyl]dibenzothiophene;4-[3-[9-(4-tert-butylphenyl)-10-phenylanthracen-2-yl]phenyl]dibenzothiophene;4-[3-[10-phenyl-9-(4-propan-2-ylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 159257076
4-[3-[9-(4-ethylphenyl)-10-phenylanthracen-2-yl]phenyl]dibenzothiophene;4-[3-[10-phenyl-9-(4-propan-2-ylphenyl)anthracen-2-yl]phenyl]dibenzothiophene;4-[3-[10-phenyl-9-(4-propylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 157361217
2-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene
CID 166930500
7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049058
1-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)dodecan-1-one
CID 101245220
9-[2-[5,6-diethyl-12-(2-heptan-2-yl-6-propan-2-ylphenyl)-6-methylbenzimidazolo[2,1-a]isoquinolin-7-ium-5-yl]ethyl]-5-propan-2-yl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 123803444
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1ccc2c(c1)sc1c3c(ccc12)C(CC)(CC)C(CCc1ccccc1-c1n(C(C)C)cc[n+]1C)[n+]1ccc(C(C)C)cc1-3.
What is the InChIKey of 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?
The InChIKey is XGPWKMWQJDYGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N3S/c1-9-12-15-32-18-20-36-37-21-22-38-42(43(37)49-40(36)28-32)39-29-34(30(4)5)24-25-48(39)41(45(38,10-2)11-3)23-19-33-16-13-14-17-35(33)44-46(8)26-27-47(44)31(6)7/h13-14,16-18,20-22,24-31,41H,9-12,15,19,23H2,1-8H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 670.02 g/mol, XLogP of 11.59, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123979150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).