N-methyl-N-[(E)-[1-methyl-3-[5-[3-methyl-2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]methylideneamino]aniline dibromide

C29H38Br2N8 — CID 87454847

IUPACN-methyl-N-[(E)-[1-methyl-3-[5-[3-methyl-2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]methylideneamino]aniline dibromide
SMILESCN(/N=C/c1n(CCCCCn2cc[n+](C)c2/C=N/N(C)c2ccccc2)cc[n+]1C)c1ccccc1.[Br-].[Br-]
InChIInChI=1S/C29H38N8.2BrH/c1-32-20-22-36(28(32)24-30-34(3)26-14-8-5-9-15-26)18-12-7-13-19-37-23-21-33(2)29(37)25-31-35(4)27-16-10-6-11-17-27;;/h5-6,8-11,14-17,20-25H,7,12-13,18-19H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyWNZQKCWGAIPQFS-UHFFFAOYSA-L
MW658.49 g/mol
LogP-2.24
Rot. Bonds12

About N-methyl-N-[(E)-[1-methyl-3-[5-[3-methyl-2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]methylideneamino]aniline dibromide

N-methyl-N-[(E)-[1-methyl-3-[5-[3-methyl-2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]methylideneamino]aniline dibromide (PubChem CID 87454847) has the molecular formula C29H38Br2N8 and a molecular weight of 658.49 g/mol. Its IUPAC name is N-methyl-N-[(E)-[1-methyl-3-[5-[3-methyl-2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]methylideneamino]aniline dibromide.

Molecular Properties

Compound NameN-methyl-N-[(E)-[1-methyl-3-[5-[3-methyl-2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]methylideneamino]aniline dibromide
PubChem CID87454847
Molecular FormulaC29H38Br2N8
Molecular Weight658.49 g/mol
Exact Mass656.16
IUPAC NameN-methyl-N-[(E)-[1-methyl-3-[5-[3-methyl-2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]methylideneamino]aniline dibromide
SMILESCN(/N=C/c1n(CCCCCn2cc[n+](C)c2/C=N/N(C)c2ccccc2)cc[n+]1C)c1ccccc1.[Br-].[Br-]
InChIInChI=1S/C29H38N8.2BrH/c1-32-20-22-36(28(32)24-30-34(3)26-14-8-5-9-15-26)18-12-7-13-19-37-23-21-33(2)29(37)25-31-35(4)27-16-10-6-11-17-27;;/h5-6,8-11,14-17,20-25H,7,12-13,18-19H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyWNZQKCWGAIPQFS-UHFFFAOYSA-L
XLogP-2.24
TPSA48.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.49
LogP ≤ 5-2.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(E)-[1-methyl-3-[5-[3-methyl-2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]methylideneamino]aniline dibromide?
The IUPAC name of N-methyl-N-[(E)-[1-methyl-3-[5-[3-methyl-2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]methylideneamino]aniline dibromide (CID 87454847) is N-methyl-N-[(E)-[1-methyl-3-[5-[3-methyl-2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]methylideneamino]aniline dibromide.
What is the SMILES notation for N-methyl-N-[(E)-[1-methyl-3-[5-[3-methyl-2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]methylideneamino]aniline dibromide?
The canonical SMILES for N-methyl-N-[(E)-[1-methyl-3-[5-[3-methyl-2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]methylideneamino]aniline dibromide is CN(/N=C/c1n(CCCCCn2cc[n+](C)c2/C=N/N(C)c2ccccc2)cc[n+]1C)c1ccccc1.[Br-].[Br-].
What is the InChIKey of N-methyl-N-[(E)-[1-methyl-3-[5-[3-methyl-2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]methylideneamino]aniline dibromide?
The InChIKey is WNZQKCWGAIPQFS-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H38N8.2BrH/c1-32-20-22-36(28(32)24-30-34(3)26-14-8-5-9-15-26)18-12-7-13-19-37-23-21-33(2)29(37)25-31-35(4)27-16-10-6-11-17-27;;/h5-6,8-11,14-17,20-25H,7,12-13,18-19H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of N-methyl-N-[(E)-[1-methyl-3-[5-[3-methyl-2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]methylideneamino]aniline dibromide?
N-methyl-N-[(E)-[1-methyl-3-[5-[3-methyl-2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]methylideneamino]aniline dibromide has a molecular weight of 658.49 g/mol, XLogP of -2.24, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(E)-[1-methyl-3-[5-[3-methyl-2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]methylideneamino]aniline dibromide is sourced from PubChem (CID 87454847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).