1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide

C34H34N6O2+2 — CID 21128058

IUPAC1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide
SMILESCC[n+]1ccccc1Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(Nc4cccc[n+]4CC)cc3)cc2)cc1
InChIInChI=1S/C34H32N6O2/c1-3-39-23-7-5-9-31(39)35-27-15-19-29(20-16-27)37-33(41)25-11-13-26(14-12-25)34(42)38-30-21-17-28(18-22-30)36-32-10-6-8-24-40(32)4-2/h5-24H,3-4H2,1-2H3,(H2,37,38,41,42)/p+2
InChIKeyMLEVKZSIFCUDJY-UHFFFAOYSA-P
MW558.69 g/mol
LogP6.29
Rot. Bonds10

About 1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide

1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide (PubChem CID 21128058) has the molecular formula C34H34N6O2+2 and a molecular weight of 558.69 g/mol. Its IUPAC name is 1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide
PubChem CID21128058
Molecular FormulaC34H34N6O2+2
Molecular Weight558.69 g/mol
Exact Mass558.27
IUPAC Name1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide
SMILESCC[n+]1ccccc1Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(Nc4cccc[n+]4CC)cc3)cc2)cc1
InChIInChI=1S/C34H32N6O2/c1-3-39-23-7-5-9-31(39)35-27-15-19-29(20-16-27)37-33(41)25-11-13-26(14-12-25)34(42)38-30-21-17-28(18-22-30)36-32-10-6-8-24-40(32)4-2/h5-24H,3-4H2,1-2H3,(H2,37,38,41,42)/p+2
InChIKeyMLEVKZSIFCUDJY-UHFFFAOYSA-P
XLogP6.29
TPSA90.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.69
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21127593
1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21123952
N-(4-anilinophenyl)-4-benzamidobenzamide
CID 52560314
N-(4-ethylphenyl)benzamide
CID 774063
4-benzamido-N-ethylbenzamide
CID 17153265
4-amino-N-(4-aminophenyl)benzamide;ethanamine
CID 19078068
N-[4-(ethylamino)phenyl]benzamide
CID 71038629
N-(4-anilinophenyl)-4-phenylbenzamide
CID 3363408
4-N-(1-ethylquinolin-1-ium-6-yl)-1-N-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
CID 54604189
N-(4-anilinophenyl)-4-propoxybenzamide
CID 4938354
N-(4-anilinophenyl)-4-chlorobenzamide
CID 681104
1-N-benzyl-4-N-(4-ethylphenyl)benzene-1,4-dicarboxamide
CID 109046714

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide (CID 21128058) is 1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide is CC[n+]1ccccc1Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(Nc4cccc[n+]4CC)cc3)cc2)cc1.
What is the InChIKey of 1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide?
The InChIKey is MLEVKZSIFCUDJY-UHFFFAOYSA-P. The full InChI is InChI=1S/C34H32N6O2/c1-3-39-23-7-5-9-31(39)35-27-15-19-29(20-16-27)37-33(41)25-11-13-26(14-12-25)34(42)38-30-21-17-28(18-22-30)36-32-10-6-8-24-40(32)4-2/h5-24H,3-4H2,1-2H3,(H2,37,38,41,42)/p+2.
What are the key properties of 1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide has a molecular weight of 558.69 g/mol, XLogP of 6.29, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 21128058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).