1-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalene-2,7-disulfonate;hydron

C31H34N2O6S2 — CID 20841636

IUPAC1-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalene-2,7-disulfonate;hydron
SMILESCCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2c(S(=O)(=O)[O-])ccc3ccc(S(=O)(=O)[O-])cc23)cc1.[H+]
InChIInChI=1S/C31H34N2O6S2/c1-5-32(6-2)25-15-9-23(10-16-25)30(24-11-17-26(18-12-24)33(7-3)8-4)31-28-21-27(40(34,35)36)19-13-22(28)14-20-29(31)41(37,38)39/h9-21H,5-8H2,1-4H3,(H-,34,35,36,37,38,39)
InChIKeyHEDOUMZOEMHXAK-UHFFFAOYSA-N
MW594.75 g/mol
LogP5.03
Rot. Bonds9

About 1-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalene-2,7-disulfonate;hydron

1-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalene-2,7-disulfonate;hydron (PubChem CID 20841636) has the molecular formula C31H34N2O6S2 and a molecular weight of 594.75 g/mol. Its IUPAC name is 1-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalene-2,7-disulfonate;hydron.

Molecular Properties

Compound Name1-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalene-2,7-disulfonate;hydron
PubChem CID20841636
Molecular FormulaC31H34N2O6S2
Molecular Weight594.75 g/mol
Exact Mass594.19
IUPAC Name1-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalene-2,7-disulfonate;hydron
SMILESCCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2c(S(=O)(=O)[O-])ccc3ccc(S(=O)(=O)[O-])cc23)cc1.[H+]
InChIInChI=1S/C31H34N2O6S2/c1-5-32(6-2)25-15-9-23(10-16-25)30(24-11-17-26(18-12-24)33(7-3)8-4)31-28-21-27(40(34,35)36)19-13-22(28)14-20-29(31)41(37,38)39/h9-21H,5-8H2,1-4H3,(H-,34,35,36,37,38,39)
InChIKeyHEDOUMZOEMHXAK-UHFFFAOYSA-N
XLogP5.03
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.75
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

aluminum tris(4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate)
CID 73456712
[4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;carbanide;6-hydroxynaphthalene-2-sulfonate
CID 160717211
2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-5-sulfobenzenesulfonate
CID 4294647
CID 131875715
CID 131875715
5-azaniumyloxysulfonyl-2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 177475586
bis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium) dichloride
CID 160747743
4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[benzyl(ethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonate
CID 3838133
[4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;6-hydroxynaphthalene-2-sulfonate;triphenyl(9-triphenylphosphaniumylnonyl)phosphanium;dihexafluorophosphate
CID 158158631
sodium 3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate
CID 20803
diazanium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
CID 17559
dialuminum;tris(2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate)
CID 11979396
CID 131852742
CID 131852742

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalene-2,7-disulfonate;hydron?
The IUPAC name of 1-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalene-2,7-disulfonate;hydron (CID 20841636) is 1-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalene-2,7-disulfonate;hydron.
What is the SMILES notation for 1-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalene-2,7-disulfonate;hydron?
The canonical SMILES for 1-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalene-2,7-disulfonate;hydron is CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2c(S(=O)(=O)[O-])ccc3ccc(S(=O)(=O)[O-])cc23)cc1.[H+].
What is the InChIKey of 1-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalene-2,7-disulfonate;hydron?
The InChIKey is HEDOUMZOEMHXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O6S2/c1-5-32(6-2)25-15-9-23(10-16-25)30(24-11-17-26(18-12-24)33(7-3)8-4)31-28-21-27(40(34,35)36)19-13-22(28)14-20-29(31)41(37,38)39/h9-21H,5-8H2,1-4H3,(H-,34,35,36,37,38,39).
What are the key properties of 1-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalene-2,7-disulfonate;hydron?
1-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalene-2,7-disulfonate;hydron has a molecular weight of 594.75 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalene-2,7-disulfonate;hydron is sourced from PubChem (CID 20841636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).