2-(dimethylamino)-5-[C-[4-(dimethylamino)-3-[hydroxy(oxido)azaniumyl]phenyl]-N-[(3-hydroxynaphthalene-2-carbonyl)amino]carbonimidoyl]-N-hydroxybenzeneamine oxide

C28H30N6O6 — CID 163163022

IUPAC2-(dimethylamino)-5-[C-[4-(dimethylamino)-3-[hydroxy(oxido)azaniumyl]phenyl]-N-[(3-hydroxynaphthalene-2-carbonyl)amino]carbonimidoyl]-N-hydroxybenzeneamine oxide
SMILESCN(C)c1ccc(C(=NNC(=O)c2cc3ccccc3cc2O)c2ccc(N(C)C)c([NH+]([O-])O)c2)cc1[NH+]([O-])O
InChIInChI=1S/C28H30N6O6/c1-31(2)22-11-9-19(14-24(22)33(37)38)27(20-10-12-23(32(3)4)25(15-20)34(39)40)29-30-28(36)21-13-17-7-5-6-8-18(17)16-26(21)35/h5-16,33-35,37,39H,1-4H3,(H,30,36)
InChIKeyRQXAXHQFOWABFY-UHFFFAOYSA-N
MW546.58 g/mol
LogP1.67
Rot. Bonds8

About 2-(dimethylamino)-5-[C-[4-(dimethylamino)-3-[hydroxy(oxido)azaniumyl]phenyl]-N-[(3-hydroxynaphthalene-2-carbonyl)amino]carbonimidoyl]-N-hydroxybenzeneamine oxide

2-(dimethylamino)-5-[C-[4-(dimethylamino)-3-[hydroxy(oxido)azaniumyl]phenyl]-N-[(3-hydroxynaphthalene-2-carbonyl)amino]carbonimidoyl]-N-hydroxybenzeneamine oxide (PubChem CID 163163022) has the molecular formula C28H30N6O6 and a molecular weight of 546.58 g/mol. Its IUPAC name is 2-(dimethylamino)-5-[C-[4-(dimethylamino)-3-[hydroxy(oxido)azaniumyl]phenyl]-N-[(3-hydroxynaphthalene-2-carbonyl)amino]carbonimidoyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-(dimethylamino)-5-[C-[4-(dimethylamino)-3-[hydroxy(oxido)azaniumyl]phenyl]-N-[(3-hydroxynaphthalene-2-carbonyl)amino]carbonimidoyl]-N-hydroxybenzeneamine oxide
PubChem CID163163022
Molecular FormulaC28H30N6O6
Molecular Weight546.58 g/mol
Exact Mass546.22
IUPAC Name2-(dimethylamino)-5-[C-[4-(dimethylamino)-3-[hydroxy(oxido)azaniumyl]phenyl]-N-[(3-hydroxynaphthalene-2-carbonyl)amino]carbonimidoyl]-N-hydroxybenzeneamine oxide
SMILESCN(C)c1ccc(C(=NNC(=O)c2cc3ccccc3cc2O)c2ccc(N(C)C)c([NH+]([O-])O)c2)cc1[NH+]([O-])O
InChIInChI=1S/C28H30N6O6/c1-31(2)22-11-9-19(14-24(22)33(37)38)27(20-10-12-23(32(3)4)25(15-20)34(39)40)29-30-28(36)21-13-17-7-5-6-8-18(17)16-26(21)35/h5-16,33-35,37,39H,1-4H3,(H,30,36)
InChIKeyRQXAXHQFOWABFY-UHFFFAOYSA-N
XLogP1.67
TPSA163.63 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 51.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_acyl_naphthol(22)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[bis(4-methoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 71673973
3-hydroxy-N-(1-naphthalen-2-ylethylideneamino)naphthalene-2-carboxamide
CID 4655754
3-hydroxy-N-(1-naphthalen-1-ylethylideneamino)naphthalene-2-carboxamide
CID 4313343
3-[[(5E)-7-(4-chlorophenyl)-5-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]-7-oxoheptanoyl]amino]-N-hydroxybenzeneamine oxide
CID 20835114
(2E)-2-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]pentanedioic acid
CID 7789595
N-(1,2-diphenylethylideneamino)-3-hydroxynaphthalene-2-carboxamide
CID 141213886
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 6868994
3-hydroxy-N-(1-pyridin-3-ylethylideneamino)naphthalene-2-carboxamide
CID 771599
N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5404510
N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 3610690
3-hydroxy-N-[4-(methylcarbamoyl)phenyl]naphthalene-2-carboxamide
CID 25469011
3-hydroxy-N-[(Z)-1-(5-methylfuran-2-yl)ethylideneamino]naphthalene-2-carboxamide
CID 5413691

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-5-[C-[4-(dimethylamino)-3-[hydroxy(oxido)azaniumyl]phenyl]-N-[(3-hydroxynaphthalene-2-carbonyl)amino]carbonimidoyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 2-(dimethylamino)-5-[C-[4-(dimethylamino)-3-[hydroxy(oxido)azaniumyl]phenyl]-N-[(3-hydroxynaphthalene-2-carbonyl)amino]carbonimidoyl]-N-hydroxybenzeneamine oxide (CID 163163022) is 2-(dimethylamino)-5-[C-[4-(dimethylamino)-3-[hydroxy(oxido)azaniumyl]phenyl]-N-[(3-hydroxynaphthalene-2-carbonyl)amino]carbonimidoyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-(dimethylamino)-5-[C-[4-(dimethylamino)-3-[hydroxy(oxido)azaniumyl]phenyl]-N-[(3-hydroxynaphthalene-2-carbonyl)amino]carbonimidoyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-(dimethylamino)-5-[C-[4-(dimethylamino)-3-[hydroxy(oxido)azaniumyl]phenyl]-N-[(3-hydroxynaphthalene-2-carbonyl)amino]carbonimidoyl]-N-hydroxybenzeneamine oxide is CN(C)c1ccc(C(=NNC(=O)c2cc3ccccc3cc2O)c2ccc(N(C)C)c([NH+]([O-])O)c2)cc1[NH+]([O-])O.
What is the InChIKey of 2-(dimethylamino)-5-[C-[4-(dimethylamino)-3-[hydroxy(oxido)azaniumyl]phenyl]-N-[(3-hydroxynaphthalene-2-carbonyl)amino]carbonimidoyl]-N-hydroxybenzeneamine oxide?
The InChIKey is RQXAXHQFOWABFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O6/c1-31(2)22-11-9-19(14-24(22)33(37)38)27(20-10-12-23(32(3)4)25(15-20)34(39)40)29-30-28(36)21-13-17-7-5-6-8-18(17)16-26(21)35/h5-16,33-35,37,39H,1-4H3,(H,30,36).
What are the key properties of 2-(dimethylamino)-5-[C-[4-(dimethylamino)-3-[hydroxy(oxido)azaniumyl]phenyl]-N-[(3-hydroxynaphthalene-2-carbonyl)amino]carbonimidoyl]-N-hydroxybenzeneamine oxide?
2-(dimethylamino)-5-[C-[4-(dimethylamino)-3-[hydroxy(oxido)azaniumyl]phenyl]-N-[(3-hydroxynaphthalene-2-carbonyl)amino]carbonimidoyl]-N-hydroxybenzeneamine oxide has a molecular weight of 546.58 g/mol, XLogP of 1.67, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-5-[C-[4-(dimethylamino)-3-[hydroxy(oxido)azaniumyl]phenyl]-N-[(3-hydroxynaphthalene-2-carbonyl)amino]carbonimidoyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163163022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).