1,9-dimethyl-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide

C26H26IN3 — CID 175114391

IUPAC1,9-dimethyl-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide
SMILESCc1nc(/C=C\C2=[N+](C)c3ccccc3C2(C)C)cc2c3ccccc3n(C)c12.[I-]
InChIInChI=1S/C26H26N3.HI/c1-17-25-20(19-10-6-8-12-22(19)29(25)5)16-18(27-17)14-15-24-26(2,3)21-11-7-9-13-23(21)28(24)4;/h6-16H,1-5H3;1H/q+1;/p-1
InChIKeyAIPJDOXYXZXFSA-UHFFFAOYSA-M
MW507.42 g/mol
LogP2.76
Rot. Bonds2

About 1,9-dimethyl-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide

1,9-dimethyl-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide (PubChem CID 175114391) has the molecular formula C26H26IN3 and a molecular weight of 507.42 g/mol. Its IUPAC name is 1,9-dimethyl-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide.

Molecular Properties

Compound Name1,9-dimethyl-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide
PubChem CID175114391
Molecular FormulaC26H26IN3
Molecular Weight507.42 g/mol
Exact Mass507.12
IUPAC Name1,9-dimethyl-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide
SMILESCc1nc(/C=C\C2=[N+](C)c3ccccc3C2(C)C)cc2c3ccccc3n(C)c12.[I-]
InChIInChI=1S/C26H26N3.HI/c1-17-25-20(19-10-6-8-12-22(19)29(25)5)16-18(27-17)14-15-24-26(2,3)21-11-7-9-13-23(21)28(24)4;/h6-16H,1-5H3;1H/q+1;/p-1
InChIKeyAIPJDOXYXZXFSA-UHFFFAOYSA-M
XLogP2.76
TPSA20.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,9-dimethyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide
CID 175352623
9-methyl-1-(3,4,5-trimethoxyphenyl)-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole
CID 175174947
1,9-dimethyl-3-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]pyrido[3,4-b]indole
CID 175065484
2-methyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-amine
CID 123305330
3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinoline iodide
CID 129314972
bis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate
CID 57354566
1,9-dimethylpyrido[3,4-b]indol-3-amine
CID 115027398
5-chloro-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium
CID 71066943
1,3,3-trimethyl-2-(2-methylsulfanylethenyl)indol-1-ium
CID 71396886
bis(5-methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium);sulfate
CID 74935186
2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol
CID 6012065
1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium
CID 147182916

Frequently Asked Questions

What is the IUPAC name of 1,9-dimethyl-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide?
The IUPAC name of 1,9-dimethyl-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide (CID 175114391) is 1,9-dimethyl-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide.
What is the SMILES notation for 1,9-dimethyl-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide?
The canonical SMILES for 1,9-dimethyl-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide is Cc1nc(/C=C\C2=[N+](C)c3ccccc3C2(C)C)cc2c3ccccc3n(C)c12.[I-].
What is the InChIKey of 1,9-dimethyl-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide?
The InChIKey is AIPJDOXYXZXFSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26N3.HI/c1-17-25-20(19-10-6-8-12-22(19)29(25)5)16-18(27-17)14-15-24-26(2,3)21-11-7-9-13-23(21)28(24)4;/h6-16H,1-5H3;1H/q+1;/p-1.
What are the key properties of 1,9-dimethyl-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide?
1,9-dimethyl-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide has a molecular weight of 507.42 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dimethyl-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide is sourced from PubChem (CID 175114391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).