1-tert-butyl-9-methyl-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-6-nitropyrido[3,4-b]indole

C28H27N4O2+ — CID 163215981

IUPAC1-tert-butyl-9-methyl-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-6-nitropyrido[3,4-b]indole
SMILESCn1c2ccc([N+](=O)[O-])cc2c2cc(/C=C/c3cc[n+](C)c4ccccc34)nc(C(C)(C)C)c21
InChIInChI=1S/C28H27N4O2/c1-28(2,3)27-26-23(22-17-20(32(33)34)12-13-25(22)31(26)5)16-19(29-27)11-10-18-14-15-30(4)24-9-7-6-8-21(18)24/h6-17H,1-5H3/q+1
InChIKeyIMTMYKSITWZBEP-UHFFFAOYSA-N
MW451.55 g/mol
LogP6.08
Rot. Bonds3

About 1-tert-butyl-9-methyl-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-6-nitropyrido[3,4-b]indole

1-tert-butyl-9-methyl-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-6-nitropyrido[3,4-b]indole (PubChem CID 163215981) has the molecular formula C28H27N4O2+ and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-tert-butyl-9-methyl-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-6-nitropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-tert-butyl-9-methyl-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-6-nitropyrido[3,4-b]indole
PubChem CID163215981
Molecular FormulaC28H27N4O2+
Molecular Weight451.55 g/mol
Exact Mass451.21
IUPAC Name1-tert-butyl-9-methyl-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-6-nitropyrido[3,4-b]indole
SMILESCn1c2ccc([N+](=O)[O-])cc2c2cc(/C=C/c3cc[n+](C)c4ccccc34)nc(C(C)(C)C)c21
InChIInChI=1S/C28H27N4O2/c1-28(2,3)27-26-23(22-17-20(32(33)34)12-13-25(22)31(26)5)16-19(29-27)11-10-18-14-15-30(4)24-9-7-6-8-21(18)24/h6-17H,1-5H3/q+1
InChIKeyIMTMYKSITWZBEP-UHFFFAOYSA-N
XLogP6.08
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-6-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-4-nitrophenol
CID 164740747
(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-nitro-1,3-benzothiazole iodide
CID 134124067
4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol
CID 3877232
1-methyl-4-(2-pyridin-4-ylethenyl)quinolin-1-ium
CID 3810456
1,9-dimethyl-3-nitropyrido[3,4-b]indole
CID 135060305
9-(carbazol-9-ylmethyl)-3-nitrocarbazole
CID 15716134
4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide
CID 54610208
1-methyl-4-[2-(3-nitrophenyl)ethenyl]cinnolin-1-ium
CID 54157738
2,5,6-trimethyl-1-(4-nitrophenyl)pyrido[4,3-b]carbazol-2-ium-9-ol
CID 11548196
9-methyl-6-nitrocarbazole-3-carbaldehyde
CID 23559399
4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium
CID 22670767
4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 54063105

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-9-methyl-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-6-nitropyrido[3,4-b]indole?
The IUPAC name of 1-tert-butyl-9-methyl-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-6-nitropyrido[3,4-b]indole (CID 163215981) is 1-tert-butyl-9-methyl-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-6-nitropyrido[3,4-b]indole.
What is the SMILES notation for 1-tert-butyl-9-methyl-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-6-nitropyrido[3,4-b]indole?
The canonical SMILES for 1-tert-butyl-9-methyl-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-6-nitropyrido[3,4-b]indole is Cn1c2ccc([N+](=O)[O-])cc2c2cc(/C=C/c3cc[n+](C)c4ccccc34)nc(C(C)(C)C)c21.
What is the InChIKey of 1-tert-butyl-9-methyl-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-6-nitropyrido[3,4-b]indole?
The InChIKey is IMTMYKSITWZBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N4O2/c1-28(2,3)27-26-23(22-17-20(32(33)34)12-13-25(22)31(26)5)16-19(29-27)11-10-18-14-15-30(4)24-9-7-6-8-21(18)24/h6-17H,1-5H3/q+1.
What are the key properties of 1-tert-butyl-9-methyl-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-6-nitropyrido[3,4-b]indole?
1-tert-butyl-9-methyl-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-6-nitropyrido[3,4-b]indole has a molecular weight of 451.55 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-9-methyl-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-6-nitropyrido[3,4-b]indole is sourced from PubChem (CID 163215981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).