4-chloro-N'-(2,2-dimethyl-1H-benzo[f]isoquinolin-3-ium-4-yl)benzohydrazide

C22H21ClN3O+ — CID 6965045

IUPAC4-chloro-N'-(2,2-dimethyl-1H-benzo[f]isoquinolin-3-ium-4-yl)benzohydrazide
SMILESCC1(C)Cc2c(ccc3ccccc23)C(NNC(=O)c2ccc(Cl)cc2)=[NH+]1
InChIInChI=1S/C22H20ClN3O/c1-22(2)13-19-17-6-4-3-5-14(17)9-12-18(19)20(24-22)25-26-21(27)15-7-10-16(23)11-8-15/h3-12H,13H2,1-2H3,(H,24,25)(H,26,27)/p+1
InChIKeyAUTLXCDEDHEXEN-UHFFFAOYSA-O
MW378.88 g/mol
LogP2.59
Rot. Bonds1

About 4-chloro-N'-(2,2-dimethyl-1H-benzo[f]isoquinolin-3-ium-4-yl)benzohydrazide

4-chloro-N'-(2,2-dimethyl-1H-benzo[f]isoquinolin-3-ium-4-yl)benzohydrazide (PubChem CID 6965045) has the molecular formula C22H21ClN3O+ and a molecular weight of 378.88 g/mol. Its IUPAC name is 4-chloro-N'-(2,2-dimethyl-1H-benzo[f]isoquinolin-3-ium-4-yl)benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-(2,2-dimethyl-1H-benzo[f]isoquinolin-3-ium-4-yl)benzohydrazide
PubChem CID6965045
Molecular FormulaC22H21ClN3O+
Molecular Weight378.88 g/mol
Exact Mass378.14
IUPAC Name4-chloro-N'-(2,2-dimethyl-1H-benzo[f]isoquinolin-3-ium-4-yl)benzohydrazide
SMILESCC1(C)Cc2c(ccc3ccccc23)C(NNC(=O)c2ccc(Cl)cc2)=[NH+]1
InChIInChI=1S/C22H20ClN3O/c1-22(2)13-19-17-6-4-3-5-14(17)9-12-18(19)20(24-22)25-26-21(27)15-7-10-16(23)11-8-15/h3-12H,13H2,1-2H3,(H,24,25)(H,26,27)/p+1
InChIKeyAUTLXCDEDHEXEN-UHFFFAOYSA-O
XLogP2.59
TPSA55.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-(2,2-dimethyl-1H-benzo[f]isoquinolin-3-ium-4-yl)benzohydrazide?
The IUPAC name of 4-chloro-N'-(2,2-dimethyl-1H-benzo[f]isoquinolin-3-ium-4-yl)benzohydrazide (CID 6965045) is 4-chloro-N'-(2,2-dimethyl-1H-benzo[f]isoquinolin-3-ium-4-yl)benzohydrazide.
What is the SMILES notation for 4-chloro-N'-(2,2-dimethyl-1H-benzo[f]isoquinolin-3-ium-4-yl)benzohydrazide?
The canonical SMILES for 4-chloro-N'-(2,2-dimethyl-1H-benzo[f]isoquinolin-3-ium-4-yl)benzohydrazide is CC1(C)Cc2c(ccc3ccccc23)C(NNC(=O)c2ccc(Cl)cc2)=[NH+]1.
What is the InChIKey of 4-chloro-N'-(2,2-dimethyl-1H-benzo[f]isoquinolin-3-ium-4-yl)benzohydrazide?
The InChIKey is AUTLXCDEDHEXEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20ClN3O/c1-22(2)13-19-17-6-4-3-5-14(17)9-12-18(19)20(24-22)25-26-21(27)15-7-10-16(23)11-8-15/h3-12H,13H2,1-2H3,(H,24,25)(H,26,27)/p+1.
What are the key properties of 4-chloro-N'-(2,2-dimethyl-1H-benzo[f]isoquinolin-3-ium-4-yl)benzohydrazide?
4-chloro-N'-(2,2-dimethyl-1H-benzo[f]isoquinolin-3-ium-4-yl)benzohydrazide has a molecular weight of 378.88 g/mol, XLogP of 2.59, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-(2,2-dimethyl-1H-benzo[f]isoquinolin-3-ium-4-yl)benzohydrazide is sourced from PubChem (CID 6965045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).