[4-[2-[4-(6-imino-5-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl] 6-imino-5-oxonaphthalene-1-sulfonate

C36H28N2O8S2 — CID 145481831

IUPAC[4-[2-[4-(6-imino-5-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl] 6-imino-5-oxonaphthalene-1-sulfonate
SMILES[H]/N=C1\C=Cc2c(cccc2S(=O)(=O)Oc2ccc(C(C)(CC)c3ccc(OS(=O)(=O)c4cccc5c4C=C/C(=N\[H])C5=O)cc3)cc2)C1=O
InChIInChI=1S/C36H28N2O8S2/c1-3-36(2,22-10-14-24(15-11-22)45-47(41,42)32-8-4-6-28-26(32)18-20-30(37)34(28)39)23-12-16-25(17-13-23)46-48(43,44)33-9-5-7-29-27(33)19-21-31(38)35(29)40/h4-21,37-38H,3H2,1-2H3/b37-30+,38-31+
InChIKeyXQJBGWPVBPGRMC-VATSPAEJSA-N
MW680.76 g/mol
LogP6.40
Rot. Bonds9

About [4-[2-[4-(6-imino-5-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl] 6-imino-5-oxonaphthalene-1-sulfonate

[4-[2-[4-(6-imino-5-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl] 6-imino-5-oxonaphthalene-1-sulfonate (PubChem CID 145481831) has the molecular formula C36H28N2O8S2 and a molecular weight of 680.76 g/mol. Its IUPAC name is [4-[2-[4-(6-imino-5-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl] 6-imino-5-oxonaphthalene-1-sulfonate.

Molecular Properties

Compound Name[4-[2-[4-(6-imino-5-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl] 6-imino-5-oxonaphthalene-1-sulfonate
PubChem CID145481831
Molecular FormulaC36H28N2O8S2
Molecular Weight680.76 g/mol
Exact Mass680.13
IUPAC Name[4-[2-[4-(6-imino-5-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl] 6-imino-5-oxonaphthalene-1-sulfonate
SMILES[H]/N=C1\C=Cc2c(cccc2S(=O)(=O)Oc2ccc(C(C)(CC)c3ccc(OS(=O)(=O)c4cccc5c4C=C/C(=N\[H])C5=O)cc3)cc2)C1=O
InChIInChI=1S/C36H28N2O8S2/c1-3-36(2,22-10-14-24(15-11-22)45-47(41,42)32-8-4-6-28-26(32)18-20-30(37)34(28)39)23-12-16-25(17-13-23)46-48(43,44)33-9-5-7-29-27(33)19-21-31(38)35(29)40/h4-21,37-38H,3H2,1-2H3/b37-30+,38-31+
InChIKeyXQJBGWPVBPGRMC-VATSPAEJSA-N
XLogP6.40
TPSA168.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[2-[4-(6-imino-5-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl] 6-imino-5-oxonaphthalene-1-sulfonate with MolForge

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Related Compounds

methyl 6-imino-5-oxonaphthalene-1-sulfonate
CID 130439649
(6-imino-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate
CID 163604199
2-imino-5-(methylidene-oxo-propan-2-yloxy-λ6-sulfanyl)naphthalen-1-one
CID 143564076
[4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate
CID 3441107
(E)-(5-ethoxysulfonyl-1-oxonaphthalen-2-ylidene)-iminoazanium
CID 91735791
phenyl 2-(4-tert-butylphenyl)benzenesulfonate
CID 162180736
(4-tert-butylphenyl) 3-iodo-2-(trifluoromethyl)benzenesulfonate
CID 174408874
[4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate
CID 88693060
[4-(1-phenylcyclopentyl)phenyl] 6-diazo-5-oxonaphthalene-1-sulfonate
CID 173098310
1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione
CID 19913173
[4-(3-phenylpentan-3-yl)phenyl] 6-diazo-4-hydroxy-5H-naphthalene-1-sulfonate
CID 123268296
3-diazonio-2-[4-[2-[4-(3-iminoazaniumylidene-4-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl]-4-oxidonaphthalene-1-sulfonate
CID 87522139

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(6-imino-5-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl] 6-imino-5-oxonaphthalene-1-sulfonate?
The IUPAC name of [4-[2-[4-(6-imino-5-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl] 6-imino-5-oxonaphthalene-1-sulfonate (CID 145481831) is [4-[2-[4-(6-imino-5-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl] 6-imino-5-oxonaphthalene-1-sulfonate.
What is the SMILES notation for [4-[2-[4-(6-imino-5-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl] 6-imino-5-oxonaphthalene-1-sulfonate?
The canonical SMILES for [4-[2-[4-(6-imino-5-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl] 6-imino-5-oxonaphthalene-1-sulfonate is [H]/N=C1\C=Cc2c(cccc2S(=O)(=O)Oc2ccc(C(C)(CC)c3ccc(OS(=O)(=O)c4cccc5c4C=C/C(=N\[H])C5=O)cc3)cc2)C1=O.
What is the InChIKey of [4-[2-[4-(6-imino-5-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl] 6-imino-5-oxonaphthalene-1-sulfonate?
The InChIKey is XQJBGWPVBPGRMC-VATSPAEJSA-N. The full InChI is InChI=1S/C36H28N2O8S2/c1-3-36(2,22-10-14-24(15-11-22)45-47(41,42)32-8-4-6-28-26(32)18-20-30(37)34(28)39)23-12-16-25(17-13-23)46-48(43,44)33-9-5-7-29-27(33)19-21-31(38)35(29)40/h4-21,37-38H,3H2,1-2H3/b37-30+,38-31+.
What are the key properties of [4-[2-[4-(6-imino-5-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl] 6-imino-5-oxonaphthalene-1-sulfonate?
[4-[2-[4-(6-imino-5-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl] 6-imino-5-oxonaphthalene-1-sulfonate has a molecular weight of 680.76 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(6-imino-5-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl] 6-imino-5-oxonaphthalene-1-sulfonate is sourced from PubChem (CID 145481831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).