CID 6330896

C34H24N4NaO14S4 — CID 6330896

IUPAC—
SMILESO=C1C=Cc2cc(S(=O)(=O)O)ccc2C1=NNc1ccc(C=Cc2ccc(NN=C3C(=O)C=Cc4cc(S(=O)(=O)O)ccc43)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na]
InChIInChI=1S/C34H24N4O14S4.Na/c39-29-13-5-21-15-25(53(41,42)43)9-11-27(21)33(29)37-35-23-7-3-19(31(17-23)55(47,48)49)1-2-20-4-8-24(18-32(20)56(50,51)52)36-38-34-28-12-10-26(54(44,45)46)16-22(28)6-14-30(34)40;/h1-18,35-36H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);
InChIKeyOMKYKFMDGNTKPH-UHFFFAOYSA-N
MW863.84 g/mol
LogP3.29
Rot. Bonds10

About CID 6330896

CID 6330896 (PubChem CID 6330896) has the molecular formula C34H24N4NaO14S4 and a molecular weight of 863.84 g/mol.

Molecular Properties

Compound NameCID 6330896
PubChem CID6330896
Molecular FormulaC34H24N4NaO14S4
Molecular Weight863.84 g/mol
Exact Mass863.01
IUPAC Name—
SMILESO=C1C=Cc2cc(S(=O)(=O)O)ccc2C1=NNc1ccc(C=Cc2ccc(NN=C3C(=O)C=Cc4cc(S(=O)(=O)O)ccc43)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na]
InChIInChI=1S/C34H24N4O14S4.Na/c39-29-13-5-21-15-25(53(41,42)43)9-11-27(21)33(29)37-35-23-7-3-19(31(17-23)55(47,48)49)1-2-20-4-8-24(18-32(20)56(50,51)52)36-38-34-28-12-10-26(54(44,45)46)16-22(28)6-14-30(34)40;/h1-18,35-36H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);
InChIKeyOMKYKFMDGNTKPH-UHFFFAOYSA-N
XLogP3.29
TPSA300.40 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.84
LogP ≤ 53.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6305577
5-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[2-[4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 6814431
5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]benzenesulfonic acid
CID 6857887
3-[[3-methyl-4-[2-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 6848418
(6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 6474414
5-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 16728316
5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid
CID 21028163
(4Z)-3-oxo-4-[[4-[4-[[4-[(2E)-2-(2-oxo-5,7-disulfonaphthalen-1-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
CID 5351194
5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 118923030
5-(methylamino)-2-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]benzenesulfonic acid
CID 18716024
disodium;5-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 170844443
5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfo-4-[[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 100952538

Frequently Asked Questions

What is the IUPAC name of CID 6330896?
The IUPAC name of CID 6330896 (CID 6330896) is not available.
What is the SMILES notation for CID 6330896?
The canonical SMILES for CID 6330896 is O=C1C=Cc2cc(S(=O)(=O)O)ccc2C1=NNc1ccc(C=Cc2ccc(NN=C3C(=O)C=Cc4cc(S(=O)(=O)O)ccc43)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na].
What is the InChIKey of CID 6330896?
The InChIKey is OMKYKFMDGNTKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N4O14S4.Na/c39-29-13-5-21-15-25(53(41,42)43)9-11-27(21)33(29)37-35-23-7-3-19(31(17-23)55(47,48)49)1-2-20-4-8-24(18-32(20)56(50,51)52)36-38-34-28-12-10-26(54(44,45)46)16-22(28)6-14-30(34)40;/h1-18,35-36H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);.
What are the key properties of CID 6330896?
CID 6330896 has a molecular weight of 863.84 g/mol, XLogP of 3.29, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6330896 is sourced from PubChem (CID 6330896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).