5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-6-methylindolo[2,3-b]indole

C26H28N3+ — CID 158220147

IUPAC5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-6-methylindolo[2,3-b]indole
SMILES[2H]C([2H])(c1cc[n+](C)c(-n2c3ccccc3c3c4ccccc4n(C)c32)c1)C(C)(C)C
InChIInChI=1S/C26H28N3/c1-26(2,3)17-18-14-15-27(4)23(16-18)29-22-13-9-7-11-20(22)24-19-10-6-8-12-21(19)28(5)25(24)29/h6-16H,17H2,1-5H3/q+1/i17D2
InChIKeyGYLVRNTUDSFSQT-FBCWWBABSA-N
MW384.54 g/mol
LogP5.69
Rot. Bonds2

About 5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-6-methylindolo[2,3-b]indole

5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-6-methylindolo[2,3-b]indole (PubChem CID 158220147) has the molecular formula C26H28N3+ and a molecular weight of 384.54 g/mol. Its IUPAC name is 5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-6-methylindolo[2,3-b]indole.

Molecular Properties

Compound Name5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-6-methylindolo[2,3-b]indole
PubChem CID158220147
Molecular FormulaC26H28N3+
Molecular Weight384.54 g/mol
Exact Mass384.24
IUPAC Name5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-6-methylindolo[2,3-b]indole
SMILES[2H]C([2H])(c1cc[n+](C)c(-n2c3ccccc3c3c4ccccc4n(C)c32)c1)C(C)(C)C
InChIInChI=1S/C26H28N3/c1-26(2,3)17-18-14-15-27(4)23(16-18)29-22-13-9-7-11-20(22)24-19-10-6-8-12-21(19)28(5)25(24)29/h6-16H,17H2,1-5H3/q+1/i17D2
InChIKeyGYLVRNTUDSFSQT-FBCWWBABSA-N
XLogP5.69
TPSA13.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.54
LogP ≤ 55.69
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

5-(2,3-dimethyl-1-phenylimidazol-3-ium-4-yl)-6-methylindolo[2,3-b]indole
CID 149381737
5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-6-methyl-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaene
CID 165161127
9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazol-2-ol
CID 171608916
4-methyl-3-(3-methyl-1-phenylimidazol-3-ium-4-yl)-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole
CID 158916906
2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole
CID 155769608
7-tert-butyl-5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-6-methyl-[1]benzofuro[3,2-c]carbazole
CID 155769627
3-(2,3-dimethyl-1-phenylimidazol-3-ium-4-yl)-4-methyl-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole
CID 148580754
1-methyl-9-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)carbazole
CID 140705700
2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methyl-6-phenylcarbazole
CID 155769690
6-methyl-5,7-bis(1-methylpyridin-1-ium-2-yl)indolo[2,3-b]carbazole
CID 177263990
9-methyl-3-[3-[2-[9-(9-methylcarbazol-3-yl)carbazol-3-yl]propan-2-yl]carbazol-9-yl]carbazole
CID 71232688
3,4-ditert-butyl-9-methylcarbazole
CID 155346853

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-6-methylindolo[2,3-b]indole?
The IUPAC name of 5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-6-methylindolo[2,3-b]indole (CID 158220147) is 5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-6-methylindolo[2,3-b]indole.
What is the SMILES notation for 5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-6-methylindolo[2,3-b]indole?
The canonical SMILES for 5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-6-methylindolo[2,3-b]indole is [2H]C([2H])(c1cc[n+](C)c(-n2c3ccccc3c3c4ccccc4n(C)c32)c1)C(C)(C)C.
What is the InChIKey of 5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-6-methylindolo[2,3-b]indole?
The InChIKey is GYLVRNTUDSFSQT-FBCWWBABSA-N. The full InChI is InChI=1S/C26H28N3/c1-26(2,3)17-18-14-15-27(4)23(16-18)29-22-13-9-7-11-20(22)24-19-10-6-8-12-21(19)28(5)25(24)29/h6-16H,17H2,1-5H3/q+1/i17D2.
What are the key properties of 5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-6-methylindolo[2,3-b]indole?
5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-6-methylindolo[2,3-b]indole has a molecular weight of 384.54 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-6-methylindolo[2,3-b]indole is sourced from PubChem (CID 158220147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).