[4-(5-hexyl-8,15-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,9,11,13-hexaen-4-yl)phenyl]-trimethylazanium

C26H30N3S2+ — CID 177387931

IUPAC[4-(5-hexyl-8,15-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,9,11,13-hexaen-4-yl)phenyl]-trimethylazanium
SMILESCCCCCCn1c(-c2ccc([N+](C)(C)C)cc2)nc2c3sccc3c3ccsc3c21
InChIInChI=1S/C26H30N3S2/c1-5-6-7-8-15-28-23-22(24-20(13-16-30-24)21-14-17-31-25(21)23)27-26(28)18-9-11-19(12-10-18)29(2,3)4/h9-14,16-17H,5-8,15H2,1-4H3/q+1
InChIKeyAGIRXKCFBWDGJP-UHFFFAOYSA-N
MW448.68 g/mol
LogP7.91
Rot. Bonds7

About [4-(5-hexyl-8,15-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,9,11,13-hexaen-4-yl)phenyl]-trimethylazanium

[4-(5-hexyl-8,15-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,9,11,13-hexaen-4-yl)phenyl]-trimethylazanium (PubChem CID 177387931) has the molecular formula C26H30N3S2+ and a molecular weight of 448.68 g/mol. Its IUPAC name is [4-(5-hexyl-8,15-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,9,11,13-hexaen-4-yl)phenyl]-trimethylazanium.

Molecular Properties

Compound Name[4-(5-hexyl-8,15-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,9,11,13-hexaen-4-yl)phenyl]-trimethylazanium
PubChem CID177387931
Molecular FormulaC26H30N3S2+
Molecular Weight448.68 g/mol
Exact Mass448.19
IUPAC Name[4-(5-hexyl-8,15-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,9,11,13-hexaen-4-yl)phenyl]-trimethylazanium
SMILESCCCCCCn1c(-c2ccc([N+](C)(C)C)cc2)nc2c3sccc3c3ccsc3c21
InChIInChI=1S/C26H30N3S2/c1-5-6-7-8-15-28-23-22(24-20(13-16-30-24)21-14-17-31-25(21)23)27-26(28)18-9-11-19(12-10-18)29(2,3)4/h9-14,16-17H,5-8,15H2,1-4H3/q+1
InChIKeyAGIRXKCFBWDGJP-UHFFFAOYSA-N
XLogP7.91
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.68
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-octoxyphenyl)-5-pentyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene
CID 102493782
2-(4-ethenylphenyl)-3-hexylphenanthro[9,10-d]imidazole
CID 101417685
3,13-dihexyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene
CID 102226094
3,6,26,29-tetrahexyl-10,13,16,19,22-pentathia-3,6,26,29-tetrazanonacyclo[15.12.0.02,15.04,14.05,12.07,11.018,28.020,27.021,25]nonacosa-1(17),2(15),4(14),5(12),7(11),8,18(28),20(27),21(25),23-decaene
CID 122215225
10,13,16-trihexyl-3,6,20,23-tetrathia-10,13,16-triazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene
CID 122215226
2-(4-methylphenyl)-1-pentylbenzimidazol-4-amine
CID 82067840
1-dodecyl-4,5-dimethyl-2-phenylimidazole
CID 20532413
2,4,5-tris(4-bromophenyl)-1-hexylimidazole
CID 171717136
11-octyl-3,7,15,19-tetrathia-11-azapentacyclo[11.6.0.02,9.04,8.014,18]nonadeca-1(13),2(9),4(8),5,14(18),16-hexaene-10,12-dione
CID 130404464
3-hexyl-2-phenylquinazolin-4-one
CID 7559853
3-butyl-2-(4-nitrophenyl)phenanthro[9,10-d]imidazole
CID 71530455
3-butyl-2-thiophen-2-ylimidazo[4,5-f][1,10]phenanthroline
CID 139199572

Frequently Asked Questions

What is the IUPAC name of [4-(5-hexyl-8,15-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,9,11,13-hexaen-4-yl)phenyl]-trimethylazanium?
The IUPAC name of [4-(5-hexyl-8,15-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,9,11,13-hexaen-4-yl)phenyl]-trimethylazanium (CID 177387931) is [4-(5-hexyl-8,15-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,9,11,13-hexaen-4-yl)phenyl]-trimethylazanium.
What is the SMILES notation for [4-(5-hexyl-8,15-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,9,11,13-hexaen-4-yl)phenyl]-trimethylazanium?
The canonical SMILES for [4-(5-hexyl-8,15-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,9,11,13-hexaen-4-yl)phenyl]-trimethylazanium is CCCCCCn1c(-c2ccc([N+](C)(C)C)cc2)nc2c3sccc3c3ccsc3c21.
What is the InChIKey of [4-(5-hexyl-8,15-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,9,11,13-hexaen-4-yl)phenyl]-trimethylazanium?
The InChIKey is AGIRXKCFBWDGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N3S2/c1-5-6-7-8-15-28-23-22(24-20(13-16-30-24)21-14-17-31-25(21)23)27-26(28)18-9-11-19(12-10-18)29(2,3)4/h9-14,16-17H,5-8,15H2,1-4H3/q+1.
What are the key properties of [4-(5-hexyl-8,15-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,9,11,13-hexaen-4-yl)phenyl]-trimethylazanium?
[4-(5-hexyl-8,15-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,9,11,13-hexaen-4-yl)phenyl]-trimethylazanium has a molecular weight of 448.68 g/mol, XLogP of 7.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-hexyl-8,15-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,9,11,13-hexaen-4-yl)phenyl]-trimethylazanium is sourced from PubChem (CID 177387931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).