1-methyl-2-(2-methyl-7-propan-2-yldibenzothiophen-1-yl)-3-propan-2-ylbenzimidazol-1-ium

C27H29N2S+ — CID 167365016

IUPAC1-methyl-2-(2-methyl-7-propan-2-yldibenzothiophen-1-yl)-3-propan-2-ylbenzimidazol-1-ium
SMILESCc1ccc2sc3cc(C(C)C)ccc3c2c1-c1n(C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C27H29N2S/c1-16(2)19-12-13-20-24(15-19)30-23-14-11-18(5)25(26(20)23)27-28(6)21-9-7-8-10-22(21)29(27)17(3)4/h7-17H,1-6H3/q+1
InChIKeyHCEWEKYPBQIKFD-UHFFFAOYSA-N
MW413.61 g/mol
LogP7.51
Rot. Bonds3

About 1-methyl-2-(2-methyl-7-propan-2-yldibenzothiophen-1-yl)-3-propan-2-ylbenzimidazol-1-ium

1-methyl-2-(2-methyl-7-propan-2-yldibenzothiophen-1-yl)-3-propan-2-ylbenzimidazol-1-ium (PubChem CID 167365016) has the molecular formula C27H29N2S+ and a molecular weight of 413.61 g/mol. Its IUPAC name is 1-methyl-2-(2-methyl-7-propan-2-yldibenzothiophen-1-yl)-3-propan-2-ylbenzimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-2-(2-methyl-7-propan-2-yldibenzothiophen-1-yl)-3-propan-2-ylbenzimidazol-1-ium
PubChem CID167365016
Molecular FormulaC27H29N2S+
Molecular Weight413.61 g/mol
Exact Mass413.20
IUPAC Name1-methyl-2-(2-methyl-7-propan-2-yldibenzothiophen-1-yl)-3-propan-2-ylbenzimidazol-1-ium
SMILESCc1ccc2sc3cc(C(C)C)ccc3c2c1-c1n(C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C27H29N2S/c1-16(2)19-12-13-20-24(15-19)30-23-14-11-18(5)25(26(20)23)27-28(6)21-9-7-8-10-22(21)29(27)17(3)4/h7-17H,1-6H3/q+1
InChIKeyHCEWEKYPBQIKFD-UHFFFAOYSA-N
XLogP7.51
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-propan-2-ylbenzimidazol-1-ium
CID 157063859
9-propan-2-ylnaphtho[2,1-b][1]benzothiole
CID 71126581
1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium
CID 160701777
12-propan-2-yl-[1]benzothiolo[3,2-a]carbazole
CID 139441699
4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole
CID 161259732
1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
CID 169322423
8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4,7-trimethyl-[1]benzofuro[2,3-b]pyridine
CID 140708275
1-[1,3-di(propan-2-yl)naphthalen-2-yl]-3-methyl-2-(3-methyl-7-phenyldibenzothiophen-2-yl)benzimidazol-3-ium
CID 167365117
20,20-dimethyl-6-propan-2-yl-9-thia-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 170363202
2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole
CID 158026318
1-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-propan-2-ylquinolin-1-ium
CID 140920868
3-methyl-2-(3-methyldibenzofuran-4-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-3-ium
CID 177124574

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methyl-7-propan-2-yldibenzothiophen-1-yl)-3-propan-2-ylbenzimidazol-1-ium?
The IUPAC name of 1-methyl-2-(2-methyl-7-propan-2-yldibenzothiophen-1-yl)-3-propan-2-ylbenzimidazol-1-ium (CID 167365016) is 1-methyl-2-(2-methyl-7-propan-2-yldibenzothiophen-1-yl)-3-propan-2-ylbenzimidazol-1-ium.
What is the SMILES notation for 1-methyl-2-(2-methyl-7-propan-2-yldibenzothiophen-1-yl)-3-propan-2-ylbenzimidazol-1-ium?
The canonical SMILES for 1-methyl-2-(2-methyl-7-propan-2-yldibenzothiophen-1-yl)-3-propan-2-ylbenzimidazol-1-ium is Cc1ccc2sc3cc(C(C)C)ccc3c2c1-c1n(C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 1-methyl-2-(2-methyl-7-propan-2-yldibenzothiophen-1-yl)-3-propan-2-ylbenzimidazol-1-ium?
The InChIKey is HCEWEKYPBQIKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2S/c1-16(2)19-12-13-20-24(15-19)30-23-14-11-18(5)25(26(20)23)27-28(6)21-9-7-8-10-22(21)29(27)17(3)4/h7-17H,1-6H3/q+1.
What are the key properties of 1-methyl-2-(2-methyl-7-propan-2-yldibenzothiophen-1-yl)-3-propan-2-ylbenzimidazol-1-ium?
1-methyl-2-(2-methyl-7-propan-2-yldibenzothiophen-1-yl)-3-propan-2-ylbenzimidazol-1-ium has a molecular weight of 413.61 g/mol, XLogP of 7.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methyl-7-propan-2-yldibenzothiophen-1-yl)-3-propan-2-ylbenzimidazol-1-ium is sourced from PubChem (CID 167365016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).