2-ethyl-1,3,3-trimethylindol-1-ium perchlorate

C13H18ClNO4 — CID 10613301

IUPAC2-ethyl-1,3,3-trimethylindol-1-ium perchlorate
SMILESCCC1=[N+](C)c2ccccc2C1(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H18N.ClHO4/c1-5-12-13(2,3)10-8-6-7-9-11(10)14(12)4;2-1(3,4)5/h6-9H,5H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyRNAZZSFDZILHGJ-UHFFFAOYSA-M
MW287.74 g/mol
LogP-1.65
Rot. Bonds1

About 2-ethyl-1,3,3-trimethylindol-1-ium perchlorate

2-ethyl-1,3,3-trimethylindol-1-ium perchlorate (PubChem CID 10613301) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 2-ethyl-1,3,3-trimethylindol-1-ium perchlorate.

Molecular Properties

Compound Name2-ethyl-1,3,3-trimethylindol-1-ium perchlorate
PubChem CID10613301
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name2-ethyl-1,3,3-trimethylindol-1-ium perchlorate
SMILESCCC1=[N+](C)c2ccccc2C1(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H18N.ClHO4/c1-5-12-13(2,3)10-8-6-7-9-11(10)14(12)4;2-1(3,4)5/h6-9H,5H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyRNAZZSFDZILHGJ-UHFFFAOYSA-M
XLogP-1.65
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 5-1.65
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

4-(1,3,3-trimethylindol-1-ium-2-yl)butanamide
CID 3477511
1,3,3-trimethylindol-1-ium-2-amine
CID 11346035
1,2,3,3-tetramethylindol-1-ium chloride
CID 12524874
1,3,3-trimethyl-2-[(E)-3-methylpent-2-en-2-yl]indol-1-ium
CID 130327251
tetrakis(fluoro(dioxido)borane);octakis(1,2,3,3-tetramethylindol-1-ium)
CID 173139340
2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium perchlorate
CID 158630130
1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole perchlorate
CID 73437227
1,2,3,3,5-pentamethylindol-1-ium perchlorate
CID 15256919
hydroxy-[4-hydroxy-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]phenyl]-oxoazanium
CID 102433703
1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium
CID 147182916
10-(1,3-dihydroxy-4,4,5,5-tetramethylimidazolidin-2-ylidene)-9,9-dimethylacridin-10-ium;propane
CID 160620489
1',2'-dimethylspiro[1,3-dihydroindene-2,3'-indol-1-ium] perchlorate
CID 10760094

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,3,3-trimethylindol-1-ium perchlorate?
The IUPAC name of 2-ethyl-1,3,3-trimethylindol-1-ium perchlorate (CID 10613301) is 2-ethyl-1,3,3-trimethylindol-1-ium perchlorate.
What is the SMILES notation for 2-ethyl-1,3,3-trimethylindol-1-ium perchlorate?
The canonical SMILES for 2-ethyl-1,3,3-trimethylindol-1-ium perchlorate is CCC1=[N+](C)c2ccccc2C1(C)C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-ethyl-1,3,3-trimethylindol-1-ium perchlorate?
The InChIKey is RNAZZSFDZILHGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18N.ClHO4/c1-5-12-13(2,3)10-8-6-7-9-11(10)14(12)4;2-1(3,4)5/h6-9H,5H2,1-4H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-ethyl-1,3,3-trimethylindol-1-ium perchlorate?
2-ethyl-1,3,3-trimethylindol-1-ium perchlorate has a molecular weight of 287.74 g/mol, XLogP of -1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3,3-trimethylindol-1-ium perchlorate is sourced from PubChem (CID 10613301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).