N-[2-[(2Z)-2-[1-[4-[4-[(E)-N-[2,4-bis[hydroxy(oxido)amino]anilino]-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylidene]hydrazinyl]-5-[hydroxy(oxido)amino]phenyl]-N-oxidohydroxylamine

C28H26N8O8S-4 — CID 135801134

IUPACN-[2-[(2Z)-2-[1-[4-[4-[(E)-N-[2,4-bis[hydroxy(oxido)amino]anilino]-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylidene]hydrazinyl]-5-[hydroxy(oxido)amino]phenyl]-N-oxidohydroxylamine
SMILESC/C(=N/Nc1ccc(N([O-])O)cc1N([O-])O)c1ccc(Sc2ccc(/C(C)=N/Nc3ccc(N([O-])O)cc3N([O-])O)cc2)cc1
InChIInChI=1S/C28H26N8O8S/c1-17(29-31-25-13-7-21(33(37)38)15-27(25)35(41)42)19-3-9-23(10-4-19)45-24-11-5-20(6-12-24)18(2)30-32-26-14-8-22(34(39)40)16-28(26)36(43)44/h3-16,31-32,37,39,41,43H,1-2H3/q-4/b29-17-,30-18+
InChIKeyNRZSESXQFMPNBD-QCOHSWCKSA-N
MW634.63 g/mol
LogP6.28
Rot. Bonds12

About N-[2-[(2Z)-2-[1-[4-[4-[(E)-N-[2,4-bis[hydroxy(oxido)amino]anilino]-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylidene]hydrazinyl]-5-[hydroxy(oxido)amino]phenyl]-N-oxidohydroxylamine

N-[2-[(2Z)-2-[1-[4-[4-[(E)-N-[2,4-bis[hydroxy(oxido)amino]anilino]-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylidene]hydrazinyl]-5-[hydroxy(oxido)amino]phenyl]-N-oxidohydroxylamine (PubChem CID 135801134) has the molecular formula C28H26N8O8S-4 and a molecular weight of 634.63 g/mol. Its IUPAC name is N-[2-[(2Z)-2-[1-[4-[4-[(E)-N-[2,4-bis[hydroxy(oxido)amino]anilino]-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylidene]hydrazinyl]-5-[hydroxy(oxido)amino]phenyl]-N-oxidohydroxylamine.

Molecular Properties

Compound NameN-[2-[(2Z)-2-[1-[4-[4-[(E)-N-[2,4-bis[hydroxy(oxido)amino]anilino]-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylidene]hydrazinyl]-5-[hydroxy(oxido)amino]phenyl]-N-oxidohydroxylamine
PubChem CID135801134
Molecular FormulaC28H26N8O8S-4
Molecular Weight634.63 g/mol
Exact Mass634.16
IUPAC NameN-[2-[(2Z)-2-[1-[4-[4-[(E)-N-[2,4-bis[hydroxy(oxido)amino]anilino]-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylidene]hydrazinyl]-5-[hydroxy(oxido)amino]phenyl]-N-oxidohydroxylamine
SMILESC/C(=N/Nc1ccc(N([O-])O)cc1N([O-])O)c1ccc(Sc2ccc(/C(C)=N/Nc3ccc(N([O-])O)cc3N([O-])O)cc2)cc1
InChIInChI=1S/C28H26N8O8S/c1-17(29-31-25-13-7-21(33(37)38)15-27(25)35(41)42)19-3-9-23(10-4-19)45-24-11-5-20(6-12-24)18(2)30-32-26-14-8-22(34(39)40)16-28(26)36(43)44/h3-16,31-32,37,39,41,43H,1-2H3/q-4/b29-17-,30-18+
InChIKeyNRZSESXQFMPNBD-QCOHSWCKSA-N
XLogP6.28
TPSA234.90 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500634.63
LogP ≤ 56.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

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CID 20834114
N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 9013557
4-chloro-3-[(2Z)-2-[1-[4-(dimethylamino)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 8974194
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 6138465
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 139082946
4-[(E)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol
CID 135775097
N-(4-chloro-3-methylphenyl)-N-oxidohydroxylamine
CID 163146567
2,4-dinitro-N-(1-phenylethylideneamino)aniline
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CID 9014748
4-[(Z)-N-(4-chloroanilino)-C-methylcarbonimidoyl]-N,N-dimethylaniline
CID 9015378
4-[2-[1-(4-aminophenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 5219545

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2Z)-2-[1-[4-[4-[(E)-N-[2,4-bis[hydroxy(oxido)amino]anilino]-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylidene]hydrazinyl]-5-[hydroxy(oxido)amino]phenyl]-N-oxidohydroxylamine?
The IUPAC name of N-[2-[(2Z)-2-[1-[4-[4-[(E)-N-[2,4-bis[hydroxy(oxido)amino]anilino]-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylidene]hydrazinyl]-5-[hydroxy(oxido)amino]phenyl]-N-oxidohydroxylamine (CID 135801134) is N-[2-[(2Z)-2-[1-[4-[4-[(E)-N-[2,4-bis[hydroxy(oxido)amino]anilino]-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylidene]hydrazinyl]-5-[hydroxy(oxido)amino]phenyl]-N-oxidohydroxylamine.
What is the SMILES notation for N-[2-[(2Z)-2-[1-[4-[4-[(E)-N-[2,4-bis[hydroxy(oxido)amino]anilino]-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylidene]hydrazinyl]-5-[hydroxy(oxido)amino]phenyl]-N-oxidohydroxylamine?
The canonical SMILES for N-[2-[(2Z)-2-[1-[4-[4-[(E)-N-[2,4-bis[hydroxy(oxido)amino]anilino]-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylidene]hydrazinyl]-5-[hydroxy(oxido)amino]phenyl]-N-oxidohydroxylamine is C/C(=N/Nc1ccc(N([O-])O)cc1N([O-])O)c1ccc(Sc2ccc(/C(C)=N/Nc3ccc(N([O-])O)cc3N([O-])O)cc2)cc1.
What is the InChIKey of N-[2-[(2Z)-2-[1-[4-[4-[(E)-N-[2,4-bis[hydroxy(oxido)amino]anilino]-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylidene]hydrazinyl]-5-[hydroxy(oxido)amino]phenyl]-N-oxidohydroxylamine?
The InChIKey is NRZSESXQFMPNBD-QCOHSWCKSA-N. The full InChI is InChI=1S/C28H26N8O8S/c1-17(29-31-25-13-7-21(33(37)38)15-27(25)35(41)42)19-3-9-23(10-4-19)45-24-11-5-20(6-12-24)18(2)30-32-26-14-8-22(34(39)40)16-28(26)36(43)44/h3-16,31-32,37,39,41,43H,1-2H3/q-4/b29-17-,30-18+.
What are the key properties of N-[2-[(2Z)-2-[1-[4-[4-[(E)-N-[2,4-bis[hydroxy(oxido)amino]anilino]-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylidene]hydrazinyl]-5-[hydroxy(oxido)amino]phenyl]-N-oxidohydroxylamine?
N-[2-[(2Z)-2-[1-[4-[4-[(E)-N-[2,4-bis[hydroxy(oxido)amino]anilino]-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylidene]hydrazinyl]-5-[hydroxy(oxido)amino]phenyl]-N-oxidohydroxylamine has a molecular weight of 634.63 g/mol, XLogP of 6.28, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2Z)-2-[1-[4-[4-[(E)-N-[2,4-bis[hydroxy(oxido)amino]anilino]-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylidene]hydrazinyl]-5-[hydroxy(oxido)amino]phenyl]-N-oxidohydroxylamine is sourced from PubChem (CID 135801134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).