1-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-2,3-dihydroindol-6-amine;chloride;hydrochloride

C14H20Cl2N4 — CID 67416859

IUPAC1-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-2,3-dihydroindol-6-amine;chloride;hydrochloride
SMILESC[n+]1cc[nH]c1CCN1CCc2ccc(N)cc21.Cl.[Cl-]
InChIInChI=1S/C14H18N4.2ClH/c1-17-9-6-16-14(17)5-8-18-7-4-11-2-3-12(15)10-13(11)18;;/h2-3,6,9-10H,4-5,7-8,15H2,1H3;2*1H
InChIKeyDRSBYQBTWNCYCH-UHFFFAOYSA-N
MW315.25 g/mol
LogP-1.55
Rot. Bonds3

About 1-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-2,3-dihydroindol-6-amine;chloride;hydrochloride

1-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-2,3-dihydroindol-6-amine;chloride;hydrochloride (PubChem CID 67416859) has the molecular formula C14H20Cl2N4 and a molecular weight of 315.25 g/mol. Its IUPAC name is 1-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-2,3-dihydroindol-6-amine;chloride;hydrochloride.

Molecular Properties

Compound Name1-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-2,3-dihydroindol-6-amine;chloride;hydrochloride
PubChem CID67416859
Molecular FormulaC14H20Cl2N4
Molecular Weight315.25 g/mol
Exact Mass314.11
IUPAC Name1-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-2,3-dihydroindol-6-amine;chloride;hydrochloride
SMILESC[n+]1cc[nH]c1CCN1CCc2ccc(N)cc21.Cl.[Cl-]
InChIInChI=1S/C14H18N4.2ClH/c1-17-9-6-16-14(17)5-8-18-7-4-11-2-3-12(15)10-13(11)18;;/h2-3,6,9-10H,4-5,7-8,15H2,1H3;2*1H
InChIKeyDRSBYQBTWNCYCH-UHFFFAOYSA-N
XLogP-1.55
TPSA48.93 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 5-1.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-2,3-dihydroindol-6-amine;chloride;hydrochloride?
The IUPAC name of 1-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-2,3-dihydroindol-6-amine;chloride;hydrochloride (CID 67416859) is 1-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-2,3-dihydroindol-6-amine;chloride;hydrochloride.
What is the SMILES notation for 1-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-2,3-dihydroindol-6-amine;chloride;hydrochloride?
The canonical SMILES for 1-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-2,3-dihydroindol-6-amine;chloride;hydrochloride is C[n+]1cc[nH]c1CCN1CCc2ccc(N)cc21.Cl.[Cl-].
What is the InChIKey of 1-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-2,3-dihydroindol-6-amine;chloride;hydrochloride?
The InChIKey is DRSBYQBTWNCYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4.2ClH/c1-17-9-6-16-14(17)5-8-18-7-4-11-2-3-12(15)10-13(11)18;;/h2-3,6,9-10H,4-5,7-8,15H2,1H3;2*1H.
What are the key properties of 1-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-2,3-dihydroindol-6-amine;chloride;hydrochloride?
1-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-2,3-dihydroindol-6-amine;chloride;hydrochloride has a molecular weight of 315.25 g/mol, XLogP of -1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-2,3-dihydroindol-6-amine;chloride;hydrochloride is sourced from PubChem (CID 67416859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).