N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide

C23H16BrN4O3+ — CID 135505091

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide
SMILESO=C(NN=Cc1cc2c(cc1Br)OCO2)c1cc(-c2cc[nH+]cc2)nc2ccccc12
InChIInChI=1S/C23H15BrN4O3/c24-18-11-22-21(30-13-31-22)9-15(18)12-26-28-23(29)17-10-20(14-5-7-25-8-6-14)27-19-4-2-1-3-16(17)19/h1-12H,13H2,(H,28,29)/p+1
InChIKeyLTZCFLACQNSAON-UHFFFAOYSA-O
MW476.31 g/mol
LogP3.97
Rot. Bonds4

About N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide

N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide (PubChem CID 135505091) has the molecular formula C23H16BrN4O3+ and a molecular weight of 476.31 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide
PubChem CID135505091
Molecular FormulaC23H16BrN4O3+
Molecular Weight476.31 g/mol
Exact Mass475.04
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide
SMILESO=C(NN=Cc1cc2c(cc1Br)OCO2)c1cc(-c2cc[nH+]cc2)nc2ccccc12
InChIInChI=1S/C23H15BrN4O3/c24-18-11-22-21(30-13-31-22)9-15(18)12-26-28-23(29)17-10-20(14-5-7-25-8-6-14)27-19-4-2-1-3-16(17)19/h1-12H,13H2,(H,28,29)/p+1
InChIKeyLTZCFLACQNSAON-UHFFFAOYSA-O
XLogP3.97
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.31
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide with MolForge

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Related Compounds

N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide
CID 4506513
2-pyridin-1-ium-4-yl-N-(pyridin-4-ylmethylideneamino)quinoline-4-carboxamide
CID 135505088
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 6903341
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-phenylquinoline-4-carboxamide
CID 126040448
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 4504170
N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dibromophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126056662
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 135549826
N-[(3-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide
CID 135505093
N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126053329
N-[(E)-(2-cyclopropylphenyl)methylideneamino]-2-pyridin-4-ylquinoline-4-carboxamide
CID 166229028
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-pyridin-4-ylquinoline-4-carboxamide
CID 135577415
N-[(Z)-(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126037928

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide (CID 135505091) is N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide is O=C(NN=Cc1cc2c(cc1Br)OCO2)c1cc(-c2cc[nH+]cc2)nc2ccccc12.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide?
The InChIKey is LTZCFLACQNSAON-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H15BrN4O3/c24-18-11-22-21(30-13-31-22)9-15(18)12-26-28-23(29)17-10-20(14-5-7-25-8-6-14)27-19-4-2-1-3-16(17)19/h1-12H,13H2,(H,28,29)/p+1.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide?
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide has a molecular weight of 476.31 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide is sourced from PubChem (CID 135505091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).