8-chloro-1-methyl-4-(4-methylpiperazin-1-yl)-11,11a-dihydro-10H-imidazo[4,5-c][1]benzazocin-1-ium

C18H23ClN5+ — CID 90982862

IUPAC8-chloro-1-methyl-4-(4-methylpiperazin-1-yl)-11,11a-dihydro-10H-imidazo[4,5-c][1]benzazocin-1-ium
SMILESCN1CCN(/C2=N/c3ccc(Cl)cc3CCC3C2=NC=[N+]3C)CC1
InChIInChI=1S/C18H23ClN5/c1-22-7-9-24(10-8-22)18-17-16(23(2)12-20-17)6-3-13-11-14(19)4-5-15(13)21-18/h4-5,11-12,16H,3,6-10H2,1-2H3/q+1/b21-18+
InChIKeyOHEHUYYZVGQDJR-DYTRJAOYSA-N
MW344.87 g/mol
LogP2.06
Rot. Bonds

About 8-chloro-1-methyl-4-(4-methylpiperazin-1-yl)-11,11a-dihydro-10H-imidazo[4,5-c][1]benzazocin-1-ium

8-chloro-1-methyl-4-(4-methylpiperazin-1-yl)-11,11a-dihydro-10H-imidazo[4,5-c][1]benzazocin-1-ium (PubChem CID 90982862) has the molecular formula C18H23ClN5+ and a molecular weight of 344.87 g/mol. Its IUPAC name is 8-chloro-1-methyl-4-(4-methylpiperazin-1-yl)-11,11a-dihydro-10H-imidazo[4,5-c][1]benzazocin-1-ium.

Molecular Properties

Compound Name8-chloro-1-methyl-4-(4-methylpiperazin-1-yl)-11,11a-dihydro-10H-imidazo[4,5-c][1]benzazocin-1-ium
PubChem CID90982862
Molecular FormulaC18H23ClN5+
Molecular Weight344.87 g/mol
Exact Mass344.16
IUPAC Name8-chloro-1-methyl-4-(4-methylpiperazin-1-yl)-11,11a-dihydro-10H-imidazo[4,5-c][1]benzazocin-1-ium
SMILESCN1CCN(/C2=N/c3ccc(Cl)cc3CCC3C2=NC=[N+]3C)CC1
InChIInChI=1S/C18H23ClN5/c1-22-7-9-24(10-8-22)18-17-16(23(2)12-20-17)6-3-13-11-14(19)4-5-15(13)21-18/h4-5,11-12,16H,3,6-10H2,1-2H3/q+1/b21-18+
InChIKeyOHEHUYYZVGQDJR-DYTRJAOYSA-N
XLogP2.06
TPSA34.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-methyl-4-(4-methylpiperazin-1-yl)-11,11a-dihydro-10H-imidazo[4,5-c][1]benzazocin-1-ium?
The IUPAC name of 8-chloro-1-methyl-4-(4-methylpiperazin-1-yl)-11,11a-dihydro-10H-imidazo[4,5-c][1]benzazocin-1-ium (CID 90982862) is 8-chloro-1-methyl-4-(4-methylpiperazin-1-yl)-11,11a-dihydro-10H-imidazo[4,5-c][1]benzazocin-1-ium.
What is the SMILES notation for 8-chloro-1-methyl-4-(4-methylpiperazin-1-yl)-11,11a-dihydro-10H-imidazo[4,5-c][1]benzazocin-1-ium?
The canonical SMILES for 8-chloro-1-methyl-4-(4-methylpiperazin-1-yl)-11,11a-dihydro-10H-imidazo[4,5-c][1]benzazocin-1-ium is CN1CCN(/C2=N/c3ccc(Cl)cc3CCC3C2=NC=[N+]3C)CC1.
What is the InChIKey of 8-chloro-1-methyl-4-(4-methylpiperazin-1-yl)-11,11a-dihydro-10H-imidazo[4,5-c][1]benzazocin-1-ium?
The InChIKey is OHEHUYYZVGQDJR-DYTRJAOYSA-N. The full InChI is InChI=1S/C18H23ClN5/c1-22-7-9-24(10-8-22)18-17-16(23(2)12-20-17)6-3-13-11-14(19)4-5-15(13)21-18/h4-5,11-12,16H,3,6-10H2,1-2H3/q+1/b21-18+.
What are the key properties of 8-chloro-1-methyl-4-(4-methylpiperazin-1-yl)-11,11a-dihydro-10H-imidazo[4,5-c][1]benzazocin-1-ium?
8-chloro-1-methyl-4-(4-methylpiperazin-1-yl)-11,11a-dihydro-10H-imidazo[4,5-c][1]benzazocin-1-ium has a molecular weight of 344.87 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-methyl-4-(4-methylpiperazin-1-yl)-11,11a-dihydro-10H-imidazo[4,5-c][1]benzazocin-1-ium is sourced from PubChem (CID 90982862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).