[4-[[3-[[C-(2-chloroanilino)oxycarbonimidoyl]oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]-[4-[[3-[(2-chlorophenyl)carbamoylcarbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]imino-oxidoazanium

C48H34Cl2N10O7 — CID 20661334

IUPAC[4-[[3-[[C-(2-chloroanilino)oxycarbonimidoyl]oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]-[4-[[3-[(2-chlorophenyl)carbamoylcarbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]imino-oxidoazanium
SMILES[H]/N=C(/OCc1cc2ccccc2c(/N=N/c2ccc(/[N+]([O-])=N/c3ccc(/N=N/c4c(O)c(C(=O)NC(=O)Nc5ccccc5Cl)cc5ccccc45)cc3)cc2)c1O)ONc1ccccc1Cl
InChIInChI=1S/C48H34Cl2N10O7/c49-38-13-5-7-15-40(38)52-48(64)53-46(63)37-26-29-10-2-4-12-36(29)43(45(37)62)57-54-31-17-19-33(20-18-31)58-60(65)34-23-21-32(22-24-34)55-56-42-35-11-3-1-9-28(35)25-30(44(42)61)27-66-47(51)67-59-41-16-8-6-14-39(41)50/h1-26,51,59,61-62H,27H2,(H2,52,53,63,64)/b51-47-,56-55+,57-54+,60-58-
InChIKeyCLWXWNSLCIVQEE-AUBSHWJVSA-N
MW933.77 g/mol
LogP13.92
Rot. Bonds12

About [4-[[3-[[C-(2-chloroanilino)oxycarbonimidoyl]oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]-[4-[[3-[(2-chlorophenyl)carbamoylcarbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]imino-oxidoazanium

[4-[[3-[[C-(2-chloroanilino)oxycarbonimidoyl]oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]-[4-[[3-[(2-chlorophenyl)carbamoylcarbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]imino-oxidoazanium (PubChem CID 20661334) has the molecular formula C48H34Cl2N10O7 and a molecular weight of 933.77 g/mol. Its IUPAC name is [4-[[3-[[C-(2-chloroanilino)oxycarbonimidoyl]oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]-[4-[[3-[(2-chlorophenyl)carbamoylcarbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]imino-oxidoazanium.

Molecular Properties

Compound Name[4-[[3-[[C-(2-chloroanilino)oxycarbonimidoyl]oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]-[4-[[3-[(2-chlorophenyl)carbamoylcarbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]imino-oxidoazanium
PubChem CID20661334
Molecular FormulaC48H34Cl2N10O7
Molecular Weight933.77 g/mol
Exact Mass932.20
IUPAC Name[4-[[3-[[C-(2-chloroanilino)oxycarbonimidoyl]oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]-[4-[[3-[(2-chlorophenyl)carbamoylcarbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]imino-oxidoazanium
SMILES[H]/N=C(/OCc1cc2ccccc2c(/N=N/c2ccc(/[N+]([O-])=N/c3ccc(/N=N/c4c(O)c(C(=O)NC(=O)Nc5ccccc5Cl)cc5ccccc45)cc3)cc2)c1O)ONc1ccccc1Cl
InChIInChI=1S/C48H34Cl2N10O7/c49-38-13-5-7-15-40(38)52-48(64)53-46(63)37-26-29-10-2-4-12-36(29)43(45(37)62)57-54-31-17-19-33(20-18-31)58-60(65)34-23-21-32(22-24-34)55-56-42-35-11-3-1-9-28(35)25-30(44(42)61)27-66-47(51)67-59-41-16-8-6-14-39(41)50/h1-26,51,59,61-62H,27H2,(H2,52,53,63,64)/b51-47-,56-55+,57-54+,60-58-
InChIKeyCLWXWNSLCIVQEE-AUBSHWJVSA-N
XLogP13.92
TPSA240.87 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500933.77
LogP ≤ 513.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[[3-[[C-(2-chloroanilino)oxycarbonimidoyl]oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]-[4-[[3-[(2-chlorophenyl)carbamoylcarbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]imino-oxidoazanium with MolForge

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Related Compounds

N-[(2-chlorophenyl)carbamoyl]-4-[[4-[[4-[[3-[(2-chlorophenyl)carbamoylcarbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2-carboxamide
CID 136629268
N-(2-chlorophenyl)-4-diazenyl-3-hydroxynaphthalene-2-carboxamide
CID 135970928
N-(2-chlorophenyl)-3-hydroxy-4-(methyldiazenyl)naphthalene-2-carboxamide
CID 135731643
4-[(4-carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 17740
2-chloro-4-[[3-[(3-chloro-2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid
CID 136855337
4-[[7-[[3-[(2-chloroanilino)oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalene-2-carboxamide
CID 20676679
4-[[7-[[3-[(2-chlorophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide
CID 135731631
N-(2,4-dimethylphenyl)-3-hydroxy-4-phenyldiazenylnaphthalene-2-carboxamide
CID 3798515
2-chloro-4-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid
CID 136856333
4-[[4-(3-aminopentan-3-yl)phenyl]diazenyl]-N-(5-chloro-2-methylphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 136620067
2-chloro-4-[[3-[(2-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid
CID 136856303
2-chloro-3-[[3-[(3-chloro-2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid
CID 136856416

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[[C-(2-chloroanilino)oxycarbonimidoyl]oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]-[4-[[3-[(2-chlorophenyl)carbamoylcarbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]imino-oxidoazanium?
The IUPAC name of [4-[[3-[[C-(2-chloroanilino)oxycarbonimidoyl]oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]-[4-[[3-[(2-chlorophenyl)carbamoylcarbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]imino-oxidoazanium (CID 20661334) is [4-[[3-[[C-(2-chloroanilino)oxycarbonimidoyl]oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]-[4-[[3-[(2-chlorophenyl)carbamoylcarbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]imino-oxidoazanium.
What is the SMILES notation for [4-[[3-[[C-(2-chloroanilino)oxycarbonimidoyl]oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]-[4-[[3-[(2-chlorophenyl)carbamoylcarbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]imino-oxidoazanium?
The canonical SMILES for [4-[[3-[[C-(2-chloroanilino)oxycarbonimidoyl]oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]-[4-[[3-[(2-chlorophenyl)carbamoylcarbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]imino-oxidoazanium is [H]/N=C(/OCc1cc2ccccc2c(/N=N/c2ccc(/[N+]([O-])=N/c3ccc(/N=N/c4c(O)c(C(=O)NC(=O)Nc5ccccc5Cl)cc5ccccc45)cc3)cc2)c1O)ONc1ccccc1Cl.
What is the InChIKey of [4-[[3-[[C-(2-chloroanilino)oxycarbonimidoyl]oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]-[4-[[3-[(2-chlorophenyl)carbamoylcarbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]imino-oxidoazanium?
The InChIKey is CLWXWNSLCIVQEE-AUBSHWJVSA-N. The full InChI is InChI=1S/C48H34Cl2N10O7/c49-38-13-5-7-15-40(38)52-48(64)53-46(63)37-26-29-10-2-4-12-36(29)43(45(37)62)57-54-31-17-19-33(20-18-31)58-60(65)34-23-21-32(22-24-34)55-56-42-35-11-3-1-9-28(35)25-30(44(42)61)27-66-47(51)67-59-41-16-8-6-14-39(41)50/h1-26,51,59,61-62H,27H2,(H2,52,53,63,64)/b51-47-,56-55+,57-54+,60-58-.
What are the key properties of [4-[[3-[[C-(2-chloroanilino)oxycarbonimidoyl]oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]-[4-[[3-[(2-chlorophenyl)carbamoylcarbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]imino-oxidoazanium?
[4-[[3-[[C-(2-chloroanilino)oxycarbonimidoyl]oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]-[4-[[3-[(2-chlorophenyl)carbamoylcarbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]imino-oxidoazanium has a molecular weight of 933.77 g/mol, XLogP of 13.92, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[[C-(2-chloroanilino)oxycarbonimidoyl]oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]-[4-[[3-[(2-chlorophenyl)carbamoylcarbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]imino-oxidoazanium is sourced from PubChem (CID 20661334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).