[1-(azaniumylmethyl)-4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-yl]methylazanium dihydroxide

C25H36N4O2 — CID 90471744

IUPAC[1-(azaniumylmethyl)-4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-yl]methylazanium dihydroxide
SMILESCN(C)c1ccc(C(=C2C=CC(C[NH3+])(C[NH3+])C=C2)c2ccc(N(C)C)cc2)cc1.[OH-].[OH-]
InChIInChI=1S/C25H32N4.2H2O/c1-28(2)22-9-5-19(6-10-22)24(20-7-11-23(12-8-20)29(3)4)21-13-15-25(17-26,18-27)16-14-21;;/h5-16H,17-18,26-27H2,1-4H3;2*1H2
InChIKeyCCNWZJSSBMNQDR-UHFFFAOYSA-N
MW424.59 g/mol
LogP1.86
Rot. Bonds6

About [1-(azaniumylmethyl)-4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-yl]methylazanium dihydroxide

[1-(azaniumylmethyl)-4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-yl]methylazanium dihydroxide (PubChem CID 90471744) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is [1-(azaniumylmethyl)-4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-yl]methylazanium dihydroxide.

Molecular Properties

Compound Name[1-(azaniumylmethyl)-4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-yl]methylazanium dihydroxide
PubChem CID90471744
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name[1-(azaniumylmethyl)-4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-yl]methylazanium dihydroxide
SMILESCN(C)c1ccc(C(=C2C=CC(C[NH3+])(C[NH3+])C=C2)c2ccc(N(C)C)cc2)cc1.[OH-].[OH-]
InChIInChI=1S/C25H32N4.2H2O/c1-28(2)22-9-5-19(6-10-22)24(20-7-11-23(12-8-20)29(3)4)21-13-15-25(17-26,18-27)16-14-21;;/h5-16H,17-18,26-27H2,1-4H3;2*1H2
InChIKeyCCNWZJSSBMNQDR-UHFFFAOYSA-N
XLogP1.86
TPSA121.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

[1-(azaniumylmethyl)-4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-yl]methylazanium dibenzoate
CID 90474785
4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]-N,N-dimethylaniline
CID 90472468
4-[[4,4-bis(azaniumylmethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-3-hydroxynaphthalene-2,7-disulfonate
CID 90470566
[4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium disulfamate
CID 56842951
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 3468
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11057
zinc;[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;tetrachloride
CID 170839980
[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11294
4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]naphthalene-2,7-disulfonic acid
CID 98051674
[4-[(4-aminophenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 14345208
bis([4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);4-[[4-(dimethylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N,N-dimethylaniline
CID 90660777
4-[[4-(bromomethyl)phenyl]-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]methyl]-N,N-dimethylaniline
CID 142218753

Frequently Asked Questions

What is the IUPAC name of [1-(azaniumylmethyl)-4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-yl]methylazanium dihydroxide?
The IUPAC name of [1-(azaniumylmethyl)-4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-yl]methylazanium dihydroxide (CID 90471744) is [1-(azaniumylmethyl)-4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-yl]methylazanium dihydroxide.
What is the SMILES notation for [1-(azaniumylmethyl)-4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-yl]methylazanium dihydroxide?
The canonical SMILES for [1-(azaniumylmethyl)-4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-yl]methylazanium dihydroxide is CN(C)c1ccc(C(=C2C=CC(C[NH3+])(C[NH3+])C=C2)c2ccc(N(C)C)cc2)cc1.[OH-].[OH-].
What is the InChIKey of [1-(azaniumylmethyl)-4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-yl]methylazanium dihydroxide?
The InChIKey is CCNWZJSSBMNQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4.2H2O/c1-28(2)22-9-5-19(6-10-22)24(20-7-11-23(12-8-20)29(3)4)21-13-15-25(17-26,18-27)16-14-21;;/h5-16H,17-18,26-27H2,1-4H3;2*1H2.
What are the key properties of [1-(azaniumylmethyl)-4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-yl]methylazanium dihydroxide?
[1-(azaniumylmethyl)-4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-yl]methylazanium dihydroxide has a molecular weight of 424.59 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azaniumylmethyl)-4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-yl]methylazanium dihydroxide is sourced from PubChem (CID 90471744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).