14-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene

C27H24N3S2+ — CID 140827575

IUPAC14-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
SMILESCc1ccc2c(n1)sc1c3ccc(C)c(-c4n(-c5c(C)cccc5C)cc[n+]4C)c3sc21
InChIInChI=1S/C27H24N3S2/c1-15-9-11-19-23(31-25-20-12-10-18(4)28-26(20)32-24(19)25)21(15)27-29(5)13-14-30(27)22-16(2)7-6-8-17(22)3/h6-14H,1-5H3/q+1
InChIKeyWHWFDFJKHLBBOG-UHFFFAOYSA-N
MW454.64 g/mol
LogP7.18
Rot. Bonds2

About 14-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene

14-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene (PubChem CID 140827575) has the molecular formula C27H24N3S2+ and a molecular weight of 454.64 g/mol. Its IUPAC name is 14-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene.

Molecular Properties

Compound Name14-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
PubChem CID140827575
Molecular FormulaC27H24N3S2+
Molecular Weight454.64 g/mol
Exact Mass454.14
IUPAC Name14-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
SMILESCc1ccc2c(n1)sc1c3ccc(C)c(-c4n(-c5c(C)cccc5C)cc[n+]4C)c3sc21
InChIInChI=1S/C27H24N3S2/c1-15-9-11-19-23(31-25-20-12-10-18(4)28-26(20)32-24(19)25)21(15)27-29(5)13-14-30(27)22-16(2)7-6-8-17(22)3/h6-14H,1-5H3/q+1
InChIKeyWHWFDFJKHLBBOG-UHFFFAOYSA-N
XLogP7.18
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene with MolForge

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Related Compounds

14-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 170120044
5-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-1,2,6-trimethyl-[1]benzofuro[2,3-d]imidazole
CID 140828080
2,6-dimethyl-5-[1-methyl-3-(2-methylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d][1,3]oxazole
CID 140827951
8-[1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine
CID 140829946
10,13-dimethyl-2,5,7-triaza-10-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),5,8,10,12,14-hexaene
CID 166010748
2-(2,6-dimethylphenyl)-7,8-dimethyl-[1]benzothiolo[2,3-b]pyridine
CID 167673296
4,6-dimethyldibenzothiophene
CID 161055331
5,8-dimethyl-2,13,17-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11-hexaene
CID 166010734
2,4,7-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 140708311
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 58240311
2,7-dimethyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methyl-4-pyridin-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium;8-[4-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 157120520
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

Frequently Asked Questions

What is the IUPAC name of 14-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene?
The IUPAC name of 14-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene (CID 140827575) is 14-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene.
What is the SMILES notation for 14-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene?
The canonical SMILES for 14-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene is Cc1ccc2c(n1)sc1c3ccc(C)c(-c4n(-c5c(C)cccc5C)cc[n+]4C)c3sc21.
What is the InChIKey of 14-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene?
The InChIKey is WHWFDFJKHLBBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N3S2/c1-15-9-11-19-23(31-25-20-12-10-18(4)28-26(20)32-24(19)25)21(15)27-29(5)13-14-30(27)22-16(2)7-6-8-17(22)3/h6-14H,1-5H3/q+1.
What are the key properties of 14-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene?
14-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene has a molecular weight of 454.64 g/mol, XLogP of 7.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene is sourced from PubChem (CID 140827575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).