2-[4-[(E)-[bis[4-(dimethylamino)phenyl]methylidenehydrazinylidene]methyl]pyridin-1-ium-1-yl]ethanol bromide

C25H30BrN5O — CID 87673373

IUPAC2-[4-[(E)-[bis[4-(dimethylamino)phenyl]methylidenehydrazinylidene]methyl]pyridin-1-ium-1-yl]ethanol bromide
SMILESCN(C)c1ccc(C(=N/N=C/c2cc[n+](CCO)cc2)c2ccc(N(C)C)cc2)cc1.[Br-]
InChIInChI=1S/C25H30N5O.BrH/c1-28(2)23-9-5-21(6-10-23)25(22-7-11-24(12-8-22)29(3)4)27-26-19-20-13-15-30(16-14-20)17-18-31;/h5-16,19,31H,17-18H2,1-4H3;1H/q+1;/p-1
InChIKeyFAYJZMMGOMLNGM-UHFFFAOYSA-M
MW496.45 g/mol
LogP-0.03
Rot. Bonds8

About 2-[4-[(E)-[bis[4-(dimethylamino)phenyl]methylidenehydrazinylidene]methyl]pyridin-1-ium-1-yl]ethanol bromide

2-[4-[(E)-[bis[4-(dimethylamino)phenyl]methylidenehydrazinylidene]methyl]pyridin-1-ium-1-yl]ethanol bromide (PubChem CID 87673373) has the molecular formula C25H30BrN5O and a molecular weight of 496.45 g/mol. Its IUPAC name is 2-[4-[(E)-[bis[4-(dimethylamino)phenyl]methylidenehydrazinylidene]methyl]pyridin-1-ium-1-yl]ethanol bromide.

Molecular Properties

Compound Name2-[4-[(E)-[bis[4-(dimethylamino)phenyl]methylidenehydrazinylidene]methyl]pyridin-1-ium-1-yl]ethanol bromide
PubChem CID87673373
Molecular FormulaC25H30BrN5O
Molecular Weight496.45 g/mol
Exact Mass495.16
IUPAC Name2-[4-[(E)-[bis[4-(dimethylamino)phenyl]methylidenehydrazinylidene]methyl]pyridin-1-ium-1-yl]ethanol bromide
SMILESCN(C)c1ccc(C(=N/N=C/c2cc[n+](CCO)cc2)c2ccc(N(C)C)cc2)cc1.[Br-]
InChIInChI=1S/C25H30N5O.BrH/c1-28(2)23-9-5-21(6-10-23)25(22-7-11-24(12-8-22)29(3)4)27-26-19-20-13-15-30(16-14-20)17-18-31;/h5-16,19,31H,17-18H2,1-4H3;1H/q+1;/p-1
InChIKeyFAYJZMMGOMLNGM-UHFFFAOYSA-M
XLogP-0.03
TPSA55.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 5-0.03
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[[4-[[[(1-methylpyridin-1-ium-4-yl)-phenylmethylidene]hydrazinylidene]methyl]phenyl]diazenyl]aniline;methyl sulfate
CID 173112369
4-[C-[4-(diethylamino)phenyl]-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]carbonimidoyl]-N,N-diethylaniline;methyl sulfate
CID 87673229
2-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
CID 22450759
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 86156832
2-[4-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetic acid
CID 102360900
N,N-dimethyl-4-[[1-[3-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]diazenyl]aniline dibromide
CID 172919753
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 775311
4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 15250423
(NE)-N-[[1-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide
CID 137093036
2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1-(methylideneamino)guanidine
CID 174022405
4-[(E)-[(E)-(4-iodophenyl)methylidenehydrazinylidene]methyl]-N,N-dimethylaniline
CID 154979865
N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76565847

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[bis[4-(dimethylamino)phenyl]methylidenehydrazinylidene]methyl]pyridin-1-ium-1-yl]ethanol bromide?
The IUPAC name of 2-[4-[(E)-[bis[4-(dimethylamino)phenyl]methylidenehydrazinylidene]methyl]pyridin-1-ium-1-yl]ethanol bromide (CID 87673373) is 2-[4-[(E)-[bis[4-(dimethylamino)phenyl]methylidenehydrazinylidene]methyl]pyridin-1-ium-1-yl]ethanol bromide.
What is the SMILES notation for 2-[4-[(E)-[bis[4-(dimethylamino)phenyl]methylidenehydrazinylidene]methyl]pyridin-1-ium-1-yl]ethanol bromide?
The canonical SMILES for 2-[4-[(E)-[bis[4-(dimethylamino)phenyl]methylidenehydrazinylidene]methyl]pyridin-1-ium-1-yl]ethanol bromide is CN(C)c1ccc(C(=N/N=C/c2cc[n+](CCO)cc2)c2ccc(N(C)C)cc2)cc1.[Br-].
What is the InChIKey of 2-[4-[(E)-[bis[4-(dimethylamino)phenyl]methylidenehydrazinylidene]methyl]pyridin-1-ium-1-yl]ethanol bromide?
The InChIKey is FAYJZMMGOMLNGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H30N5O.BrH/c1-28(2)23-9-5-21(6-10-23)25(22-7-11-24(12-8-22)29(3)4)27-26-19-20-13-15-30(16-14-20)17-18-31;/h5-16,19,31H,17-18H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-[4-[(E)-[bis[4-(dimethylamino)phenyl]methylidenehydrazinylidene]methyl]pyridin-1-ium-1-yl]ethanol bromide?
2-[4-[(E)-[bis[4-(dimethylamino)phenyl]methylidenehydrazinylidene]methyl]pyridin-1-ium-1-yl]ethanol bromide has a molecular weight of 496.45 g/mol, XLogP of -0.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[bis[4-(dimethylamino)phenyl]methylidenehydrazinylidene]methyl]pyridin-1-ium-1-yl]ethanol bromide is sourced from PubChem (CID 87673373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).