4-(3-bromoanilino)-6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,7-naphthyridine-3-carbonitrile

C22H18BrN6+ — CID 18548984

IUPAC4-(3-bromoanilino)-6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,7-naphthyridine-3-carbonitrile
SMILESCN(C)c1cc[n+](-c2cc3c(Nc4cccc(Br)c4)c(C#N)cnc3cn2)cc1
InChIInChI=1S/C22H18BrN6/c1-28(2)18-6-8-29(9-7-18)21-11-19-20(14-26-21)25-13-15(12-24)22(19)27-17-5-3-4-16(23)10-17/h3-11,13-14H,1-2H3,(H,25,27)/q+1
InChIKeyGEVJXURZXIDJJJ-UHFFFAOYSA-N
MW446.33 g/mol
LogP4.35
Rot. Bonds4

About 4-(3-bromoanilino)-6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,7-naphthyridine-3-carbonitrile

4-(3-bromoanilino)-6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,7-naphthyridine-3-carbonitrile (PubChem CID 18548984) has the molecular formula C22H18BrN6+ and a molecular weight of 446.33 g/mol. Its IUPAC name is 4-(3-bromoanilino)-6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromoanilino)-6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,7-naphthyridine-3-carbonitrile
PubChem CID18548984
Molecular FormulaC22H18BrN6+
Molecular Weight446.33 g/mol
Exact Mass445.08
IUPAC Name4-(3-bromoanilino)-6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,7-naphthyridine-3-carbonitrile
SMILESCN(C)c1cc[n+](-c2cc3c(Nc4cccc(Br)c4)c(C#N)cnc3cn2)cc1
InChIInChI=1S/C22H18BrN6/c1-28(2)18-6-8-29(9-7-18)21-11-19-20(14-26-21)25-13-15(12-24)22(19)27-17-5-3-4-16(23)10-17/h3-11,13-14H,1-2H3,(H,25,27)/q+1
InChIKeyGEVJXURZXIDJJJ-UHFFFAOYSA-N
XLogP4.35
TPSA68.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(3-bromoanilino)-6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,7-naphthyridine-3-carbonitrile?
The IUPAC name of 4-(3-bromoanilino)-6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,7-naphthyridine-3-carbonitrile (CID 18548984) is 4-(3-bromoanilino)-6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,7-naphthyridine-3-carbonitrile.
What is the SMILES notation for 4-(3-bromoanilino)-6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,7-naphthyridine-3-carbonitrile?
The canonical SMILES for 4-(3-bromoanilino)-6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,7-naphthyridine-3-carbonitrile is CN(C)c1cc[n+](-c2cc3c(Nc4cccc(Br)c4)c(C#N)cnc3cn2)cc1.
What is the InChIKey of 4-(3-bromoanilino)-6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,7-naphthyridine-3-carbonitrile?
The InChIKey is GEVJXURZXIDJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN6/c1-28(2)18-6-8-29(9-7-18)21-11-19-20(14-26-21)25-13-15(12-24)22(19)27-17-5-3-4-16(23)10-17/h3-11,13-14H,1-2H3,(H,25,27)/q+1.
What are the key properties of 4-(3-bromoanilino)-6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,7-naphthyridine-3-carbonitrile?
4-(3-bromoanilino)-6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,7-naphthyridine-3-carbonitrile has a molecular weight of 446.33 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoanilino)-6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 18548984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).