1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-carbonitrile perchlorate

C18H20ClN3O4 — CID 131712854

IUPAC1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-carbonitrile perchlorate
SMILESCCC1(C#N)CCC[NH+]2CCC3=c4ccccc4=NC3=C21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H19N3.ClHO4/c1-2-18(12-19)9-5-10-21-11-8-14-13-6-3-4-7-15(13)20-16(14)17(18)21;2-1(3,4)5/h3-4,6-7H,2,5,8-11H2,1H3;(H,2,3,4,5)
InChIKeyBVJMQHMPFORTPA-UHFFFAOYSA-N
MW377.83 g/mol
LogP-4.07
Rot. Bonds1

About 1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-carbonitrile perchlorate

1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-carbonitrile perchlorate (PubChem CID 131712854) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is 1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-carbonitrile perchlorate.

Molecular Properties

Compound Name1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-carbonitrile perchlorate
PubChem CID131712854
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-carbonitrile perchlorate
SMILESCCC1(C#N)CCC[NH+]2CCC3=c4ccccc4=NC3=C21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H19N3.ClHO4/c1-2-18(12-19)9-5-10-21-11-8-14-13-6-3-4-7-15(13)20-16(14)17(18)21;2-1(3,4)5/h3-4,6-7H,2,5,8-11H2,1H3;(H,2,3,4,5)
InChIKeyBVJMQHMPFORTPA-UHFFFAOYSA-N
XLogP-4.07
TPSA132.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 5-4.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-carbonitrile perchlorate?
The IUPAC name of 1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-carbonitrile perchlorate (CID 131712854) is 1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-carbonitrile perchlorate.
What is the SMILES notation for 1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-carbonitrile perchlorate?
The canonical SMILES for 1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-carbonitrile perchlorate is CCC1(C#N)CCC[NH+]2CCC3=c4ccccc4=NC3=C21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-carbonitrile perchlorate?
The InChIKey is BVJMQHMPFORTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3.ClHO4/c1-2-18(12-19)9-5-10-21-11-8-14-13-6-3-4-7-15(13)20-16(14)17(18)21;2-1(3,4)5/h3-4,6-7H,2,5,8-11H2,1H3;(H,2,3,4,5).
What are the key properties of 1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-carbonitrile perchlorate?
1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-carbonitrile perchlorate has a molecular weight of 377.83 g/mol, XLogP of -4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3,4,5,6,7-hexahydroindolo[2,3-a]quinolizin-5-ium-1-carbonitrile perchlorate is sourced from PubChem (CID 131712854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).