1,2,3,3,5-pentamethylindol-1-ium perchlorate

C13H18ClNO4 — CID 15256919

IUPAC1,2,3,3,5-pentamethylindol-1-ium perchlorate
SMILESCC1=[N+](C)c2ccc(C)cc2C1(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H18N.ClHO4/c1-9-6-7-12-11(8-9)13(3,4)10(2)14(12)5;2-1(3,4)5/h6-8H,1-5H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyPFXWZFGHSCKUHX-UHFFFAOYSA-M
MW287.74 g/mol
LogP-1.74
Rot. Bonds

About 1,2,3,3,5-pentamethylindol-1-ium perchlorate

1,2,3,3,5-pentamethylindol-1-ium perchlorate (PubChem CID 15256919) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 1,2,3,3,5-pentamethylindol-1-ium perchlorate.

Molecular Properties

Compound Name1,2,3,3,5-pentamethylindol-1-ium perchlorate
PubChem CID15256919
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name1,2,3,3,5-pentamethylindol-1-ium perchlorate
SMILESCC1=[N+](C)c2ccc(C)cc2C1(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H18N.ClHO4/c1-9-6-7-12-11(8-9)13(3,4)10(2)14(12)5;2-1(3,4)5/h6-8H,1-5H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyPFXWZFGHSCKUHX-UHFFFAOYSA-M
XLogP-1.74
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 5-1.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1,2,3,3-tetramethylindol-1-ium iodide
CID 15476030
1,2,3,3-tetramethyl-5-nitroindol-1-ium bromide
CID 69115002
5-methoxy-1,2,3,3-tetramethylindol-1-ium chloride
CID 69114880
1,2,3,3-tetramethylindol-1-ium chloride
CID 12524874
1',2',5'-trimethylspiro[cyclopentane-1,3'-indol-1-ium]
CID 22953136
tetrakis(fluoro(dioxido)borane);octakis(1,2,3,3-tetramethylindol-1-ium)
CID 173139340
1,2,3,3-tetramethyl-6-nitroindol-1-ium
CID 32641137
4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate
CID 16637289
2-ethyl-1,3,3-trimethylindol-1-ium perchlorate
CID 10613301
3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 91303876
5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid
CID 58174617
1',2'-dimethylspiro[1,3-dihydroindene-2,3'-indol-1-ium] perchlorate
CID 10760094

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3,5-pentamethylindol-1-ium perchlorate?
The IUPAC name of 1,2,3,3,5-pentamethylindol-1-ium perchlorate (CID 15256919) is 1,2,3,3,5-pentamethylindol-1-ium perchlorate.
What is the SMILES notation for 1,2,3,3,5-pentamethylindol-1-ium perchlorate?
The canonical SMILES for 1,2,3,3,5-pentamethylindol-1-ium perchlorate is CC1=[N+](C)c2ccc(C)cc2C1(C)C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1,2,3,3,5-pentamethylindol-1-ium perchlorate?
The InChIKey is PFXWZFGHSCKUHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18N.ClHO4/c1-9-6-7-12-11(8-9)13(3,4)10(2)14(12)5;2-1(3,4)5/h6-8H,1-5H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1,2,3,3,5-pentamethylindol-1-ium perchlorate?
1,2,3,3,5-pentamethylindol-1-ium perchlorate has a molecular weight of 287.74 g/mol, XLogP of -1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3,5-pentamethylindol-1-ium perchlorate is sourced from PubChem (CID 15256919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).