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

C33H40N6O6S2 — CID 56842951

IUPAC[4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium disulfamate
SMILESCN(C)c1ccc(C(=C2C=CC(C[NH3+])(C[NH3+])C=C2)c2ccc(Nc3ccccc3)c3ccccc23)cc1.NS(=O)(=O)[O-].NS(=O)(=O)[O-]
InChIInChI=1S/C33H34N4.2H3NO3S/c1-37(2)27-14-12-24(13-15-27)32(25-18-20-33(22-34,23-35)21-19-25)30-16-17-31(29-11-7-6-10-28(29)30)36-26-8-4-3-5-9-26;2*1-5(2,3)4/h3-21,36H,22-23,34-35H2,1-2H3;2*(H3,1,2,3,4)
InChIKeyAQOJNTUCAVJMEB-UHFFFAOYSA-N
MW680.85 g/mol
LogP1.86
Rot. Bonds7

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

[4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium disulfamate (PubChem CID 56842951) has the molecular formula C33H40N6O6S2 and a molecular weight of 680.85 g/mol. Its IUPAC name is [4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium disulfamate.

Molecular Properties

Compound Name[4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium disulfamate
PubChem CID56842951
Molecular FormulaC33H40N6O6S2
Molecular Weight680.85 g/mol
Exact Mass680.25
IUPAC Name[4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium disulfamate
SMILESCN(C)c1ccc(C(=C2C=CC(C[NH3+])(C[NH3+])C=C2)c2ccc(Nc3ccccc3)c3ccccc23)cc1.NS(=O)(=O)[O-].NS(=O)(=O)[O-]
InChIInChI=1S/C33H34N4.2H3NO3S/c1-37(2)27-14-12-24(13-15-27)32(25-18-20-33(22-34,23-35)21-19-25)30-16-17-31(29-11-7-6-10-28(29)30)36-26-8-4-3-5-9-26;2*1-5(2,3)4/h3-21,36H,22-23,34-35H2,1-2H3;2*(H3,1,2,3,4)
InChIKeyAQOJNTUCAVJMEB-UHFFFAOYSA-N
XLogP1.86
TPSA236.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.85
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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
[1-(azaniumylmethyl)-4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-yl]methylazanium dihydroxide
CID 90471744
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-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]naphthalene-2,7-disulfonic acid
CID 98051674
4-[[4-(dimethylamino)phenyl]methyl]-N-phenylnaphthalen-1-amine;hydrochloride
CID 173140957
1-N,4-N-diphenylnaphthalene-1,4-diamine
CID 21408089
disodium;[4-[bis(4-anilinophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium;methanesulfonate
CID 171669569
4-anilinonaphthalene-1-sulfonic acid
CID 23333412
[4-[4-(dimethylamino)anilino]phenyl]-phenylmethanone
CID 11738595
[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11294
bis([4-[[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);sulfate
CID 57358819

Frequently Asked Questions

What is the IUPAC name of [4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium disulfamate?
The IUPAC name of [4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium disulfamate (CID 56842951) is [4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium disulfamate.
What is the SMILES notation for [4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium disulfamate?
The canonical SMILES for [4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium disulfamate is CN(C)c1ccc(C(=C2C=CC(C[NH3+])(C[NH3+])C=C2)c2ccc(Nc3ccccc3)c3ccccc23)cc1.NS(=O)(=O)[O-].NS(=O)(=O)[O-].
What is the InChIKey of [4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium disulfamate?
The InChIKey is AQOJNTUCAVJMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4.2H3NO3S/c1-37(2)27-14-12-24(13-15-27)32(25-18-20-33(22-34,23-35)21-19-25)30-16-17-31(29-11-7-6-10-28(29)30)36-26-8-4-3-5-9-26;2*1-5(2,3)4/h3-21,36H,22-23,34-35H2,1-2H3;2*(H3,1,2,3,4).
What are the key properties of [4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium disulfamate?
[4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium disulfamate has a molecular weight of 680.85 g/mol, XLogP of 1.86, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium disulfamate is sourced from PubChem (CID 56842951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).