3-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-(quinolin-4-ylamino)phenyl]benzamide

C28H24N5O+ — CID 24858115

IUPAC3-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-(quinolin-4-ylamino)phenyl]benzamide
SMILESC[n+]1ccc(Nc2cccc(C(=O)Nc3ccc(Nc4ccnc5ccccc45)cc3)c2)cc1
InChIInChI=1S/C28H23N5O/c1-33-17-14-23(15-18-33)30-24-6-4-5-20(19-24)28(34)32-22-11-9-21(10-12-22)31-27-13-16-29-26-8-3-2-7-25(26)27/h2-19H,1H3,(H2,29,31,32,34)/p+1
InChIKeyVOYLLADYILZQAL-UHFFFAOYSA-O
MW446.53 g/mol
LogP5.80
Rot. Bonds6

About 3-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-(quinolin-4-ylamino)phenyl]benzamide

3-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-(quinolin-4-ylamino)phenyl]benzamide (PubChem CID 24858115) has the molecular formula C28H24N5O+ and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-(quinolin-4-ylamino)phenyl]benzamide.

Molecular Properties

Compound Name3-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-(quinolin-4-ylamino)phenyl]benzamide
PubChem CID24858115
Molecular FormulaC28H24N5O+
Molecular Weight446.53 g/mol
Exact Mass446.20
IUPAC Name3-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-(quinolin-4-ylamino)phenyl]benzamide
SMILESC[n+]1ccc(Nc2cccc(C(=O)Nc3ccc(Nc4ccnc5ccccc45)cc3)c2)cc1
InChIInChI=1S/C28H23N5O/c1-33-17-14-23(15-18-33)30-24-6-4-5-20(19-24)28(34)32-22-11-9-21(10-12-22)31-27-13-16-29-26-8-3-2-7-25(26)27/h2-19H,1H3,(H2,29,31,32,34)/p+1
InChIKeyVOYLLADYILZQAL-UHFFFAOYSA-O
XLogP5.80
TPSA69.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-4-(quinolin-4-ylamino)benzamide
CID 58472461
4-[(7-aminoquinolin-4-yl)amino]-N-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide
CID 24857954
N-[4-[[6-(dimethylamino)quinolin-4-yl]amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide chloride
CID 71659966
N-(4-pyridin-4-yloxyphenyl)-3-(quinolin-4-ylamino)benzamide
CID 166832857
3-[(6-fluoroquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide
CID 166833012
4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide
CID 67199735
bis(N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(7-nitroquinolin-4-yl)amino]benzamide) dichloride
CID 86621639
N-(3-anilino-5-fluorophenyl)-3-[(6-fluoroquinolin-4-yl)amino]benzamide
CID 170001867
3-anilino-N-[3-[(6-methoxyquinolin-4-yl)amino]phenyl]benzamide
CID 170001905
N-[4-[(6-aminoquinolin-1-ium-4-yl)amino]phenyl]-3-[(1-methylpyridin-1-ium-4-yl)amino]benzamide
CID 59457962
3-[(6-ethynylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
CID 163915964
N-(4-anilinophenyl)-4-[(6-ethynylquinolin-4-yl)amino]benzamide
CID 170005207

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-(quinolin-4-ylamino)phenyl]benzamide?
The IUPAC name of 3-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-(quinolin-4-ylamino)phenyl]benzamide (CID 24858115) is 3-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-(quinolin-4-ylamino)phenyl]benzamide.
What is the SMILES notation for 3-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-(quinolin-4-ylamino)phenyl]benzamide?
The canonical SMILES for 3-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-(quinolin-4-ylamino)phenyl]benzamide is C[n+]1ccc(Nc2cccc(C(=O)Nc3ccc(Nc4ccnc5ccccc45)cc3)c2)cc1.
What is the InChIKey of 3-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-(quinolin-4-ylamino)phenyl]benzamide?
The InChIKey is VOYLLADYILZQAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H23N5O/c1-33-17-14-23(15-18-33)30-24-6-4-5-20(19-24)28(34)32-22-11-9-21(10-12-22)31-27-13-16-29-26-8-3-2-7-25(26)27/h2-19H,1H3,(H2,29,31,32,34)/p+1.
What are the key properties of 3-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-(quinolin-4-ylamino)phenyl]benzamide?
3-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-(quinolin-4-ylamino)phenyl]benzamide has a molecular weight of 446.53 g/mol, XLogP of 5.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-(quinolin-4-ylamino)phenyl]benzamide is sourced from PubChem (CID 24858115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).