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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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).