[4-[5-(2-hydroxyethylamino)-3-phenyl-1,6-naphthyridin-6-ium-2-yl]phenyl]methylazanium dichloride

C23H24Cl2N4O — CID 87232721

IUPAC[4-[5-(2-hydroxyethylamino)-3-phenyl-1,6-naphthyridin-6-ium-2-yl]phenyl]methylazanium dichloride
SMILES[Cl-].[Cl-].[NH3+]Cc1ccc(-c2nc3cc[nH+]c(NCCO)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C23H22N4O.2ClH/c24-15-16-6-8-18(9-7-16)22-19(17-4-2-1-3-5-17)14-20-21(27-22)10-11-25-23(20)26-12-13-28;;/h1-11,14,28H,12-13,15,24H2,(H,25,26);2*1H
InChIKeyXEHRWXBKLYAVCS-UHFFFAOYSA-N
MW443.38 g/mol
LogP-3.46
Rot. Bonds6

About [4-[5-(2-hydroxyethylamino)-3-phenyl-1,6-naphthyridin-6-ium-2-yl]phenyl]methylazanium dichloride

[4-[5-(2-hydroxyethylamino)-3-phenyl-1,6-naphthyridin-6-ium-2-yl]phenyl]methylazanium dichloride (PubChem CID 87232721) has the molecular formula C23H24Cl2N4O and a molecular weight of 443.38 g/mol. Its IUPAC name is [4-[5-(2-hydroxyethylamino)-3-phenyl-1,6-naphthyridin-6-ium-2-yl]phenyl]methylazanium dichloride.

Molecular Properties

Compound Name[4-[5-(2-hydroxyethylamino)-3-phenyl-1,6-naphthyridin-6-ium-2-yl]phenyl]methylazanium dichloride
PubChem CID87232721
Molecular FormulaC23H24Cl2N4O
Molecular Weight443.38 g/mol
Exact Mass442.13
IUPAC Name[4-[5-(2-hydroxyethylamino)-3-phenyl-1,6-naphthyridin-6-ium-2-yl]phenyl]methylazanium dichloride
SMILES[Cl-].[Cl-].[NH3+]Cc1ccc(-c2nc3cc[nH+]c(NCCO)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C23H22N4O.2ClH/c24-15-16-6-8-18(9-7-16)22-19(17-4-2-1-3-5-17)14-20-21(27-22)10-11-25-23(20)26-12-13-28;;/h1-11,14,28H,12-13,15,24H2,(H,25,26);2*1H
InChIKeyXEHRWXBKLYAVCS-UHFFFAOYSA-N
XLogP-3.46
TPSA86.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 5-3.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3,5-diphenyl-1,6-naphthyridin-6-ium-2-yl)phenyl]methylazanium dichloride
CID 86659519
[4-[5-[2-[4-(azaniumylmethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium
CID 58524189
[4-[5-[4-(2-hydroxyethylcarbamoyl)phenyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium
CID 58524736
[4-[5-[4-(cyclopropylcarbamoyl)phenyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium
CID 58524568
[4-[3-phenyl-5-(2-pyridin-1-ium-4-ylethyl)-1,6-naphthyridin-2-yl]phenyl]methylazanium
CID 58524866
[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methylazanium
CID 58524392
[4-[5-[5-(hydroxymethyl)-2H-triazol-4-yl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium
CID 58524870
[4-[5-[[[4-(azaniumylmethyl)benzoyl]amino]methyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium
CID 58524501
[4-(5-isoquinolin-2-ium-5-yl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methylazanium
CID 58524677
[4-[3-phenyl-5-(pyridin-2-ylmethylcarbamoyl)-1,6-naphthyridin-2-yl]phenyl]methylazanium
CID 140597105
[4-[5-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium chloride
CID 87232560
[4-[3-phenyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-1,6-naphthyridin-2-yl]phenyl]methylazanium
CID 140597087

Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-hydroxyethylamino)-3-phenyl-1,6-naphthyridin-6-ium-2-yl]phenyl]methylazanium dichloride?
The IUPAC name of [4-[5-(2-hydroxyethylamino)-3-phenyl-1,6-naphthyridin-6-ium-2-yl]phenyl]methylazanium dichloride (CID 87232721) is [4-[5-(2-hydroxyethylamino)-3-phenyl-1,6-naphthyridin-6-ium-2-yl]phenyl]methylazanium dichloride.
What is the SMILES notation for [4-[5-(2-hydroxyethylamino)-3-phenyl-1,6-naphthyridin-6-ium-2-yl]phenyl]methylazanium dichloride?
The canonical SMILES for [4-[5-(2-hydroxyethylamino)-3-phenyl-1,6-naphthyridin-6-ium-2-yl]phenyl]methylazanium dichloride is [Cl-].[Cl-].[NH3+]Cc1ccc(-c2nc3cc[nH+]c(NCCO)c3cc2-c2ccccc2)cc1.
What is the InChIKey of [4-[5-(2-hydroxyethylamino)-3-phenyl-1,6-naphthyridin-6-ium-2-yl]phenyl]methylazanium dichloride?
The InChIKey is XEHRWXBKLYAVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O.2ClH/c24-15-16-6-8-18(9-7-16)22-19(17-4-2-1-3-5-17)14-20-21(27-22)10-11-25-23(20)26-12-13-28;;/h1-11,14,28H,12-13,15,24H2,(H,25,26);2*1H.
What are the key properties of [4-[5-(2-hydroxyethylamino)-3-phenyl-1,6-naphthyridin-6-ium-2-yl]phenyl]methylazanium dichloride?
[4-[5-(2-hydroxyethylamino)-3-phenyl-1,6-naphthyridin-6-ium-2-yl]phenyl]methylazanium dichloride has a molecular weight of 443.38 g/mol, XLogP of -3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(2-hydroxyethylamino)-3-phenyl-1,6-naphthyridin-6-ium-2-yl]phenyl]methylazanium dichloride is sourced from PubChem (CID 87232721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).