sodium 4-[5-bromo-2-[(E)-2-[(Z)-[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate

C27H30Br2N2NaO7S3+ — CID 59941801

IUPACsodium 4-[5-bromo-2-[(E)-2-[(Z)-[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate
SMILESCCC(/C=C1\Oc2ccc(Br)cc2N1CCCCS(=O)(=O)O)=C\c1sc2ccc(Br)cc2[n+]1CCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C27H30Br2N2O7S3.Na/c1-2-19(15-26-30(11-3-5-13-40(32,33)34)22-17-20(28)7-9-24(22)38-26)16-27-31(12-4-6-14-41(35,36)37)23-18-21(29)8-10-25(23)39-27;/h7-10,15-18H,2-6,11-14H2,1H3,(H-,32,33,34,35,36,37);/q;+1
InChIKeyMSCHUDSGFPQYQQ-UHFFFAOYSA-N
MW773.54 g/mol
LogP3.24
Rot. Bonds13

About sodium 4-[5-bromo-2-[(E)-2-[(Z)-[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate

sodium 4-[5-bromo-2-[(E)-2-[(Z)-[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate (PubChem CID 59941801) has the molecular formula C27H30Br2N2NaO7S3+ and a molecular weight of 773.54 g/mol. Its IUPAC name is sodium 4-[5-bromo-2-[(E)-2-[(Z)-[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-[5-bromo-2-[(E)-2-[(Z)-[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate
PubChem CID59941801
Molecular FormulaC27H30Br2N2NaO7S3+
Molecular Weight773.54 g/mol
Exact Mass770.95
IUPAC Namesodium 4-[5-bromo-2-[(E)-2-[(Z)-[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate
SMILESCCC(/C=C1\Oc2ccc(Br)cc2N1CCCCS(=O)(=O)O)=C\c1sc2ccc(Br)cc2[n+]1CCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C27H30Br2N2O7S3.Na/c1-2-19(15-26-30(11-3-5-13-40(32,33)34)22-17-20(28)7-9-24(22)38-26)16-27-31(12-4-6-14-41(35,36)37)23-18-21(29)8-10-25(23)39-27;/h7-10,15-18H,2-6,11-14H2,1H3,(H-,32,33,34,35,36,37);/q;+1
InChIKeyMSCHUDSGFPQYQQ-UHFFFAOYSA-N
XLogP3.24
TPSA127.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500773.54
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 4-[5-bromo-2-[(E)-2-[(Z)-[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

3-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 59885153
4-[2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonic acid
CID 59038661
3-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 54508861
sodium 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
CID 59109493
4-[5,6-bis(methylsulfanyl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 58996154
2-oxo-3-[2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 123629080
3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 72605394
3-[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 177444595
3-[5-methyl-2-[(E)-2-[(Z)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 135777628
4-[5-phenyl-2-[2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
CID 59886181
CID 170839938
CID 170839938
4-[5-(4-bromophenyl)-2-[2-[[5-(4-bromophenyl)-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
CID 72519930

Frequently Asked Questions

What is the IUPAC name of sodium 4-[5-bromo-2-[(E)-2-[(Z)-[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate?
The IUPAC name of sodium 4-[5-bromo-2-[(E)-2-[(Z)-[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate (CID 59941801) is sodium 4-[5-bromo-2-[(E)-2-[(Z)-[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate.
What is the SMILES notation for sodium 4-[5-bromo-2-[(E)-2-[(Z)-[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate?
The canonical SMILES for sodium 4-[5-bromo-2-[(E)-2-[(Z)-[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate is CCC(/C=C1\Oc2ccc(Br)cc2N1CCCCS(=O)(=O)O)=C\c1sc2ccc(Br)cc2[n+]1CCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-[5-bromo-2-[(E)-2-[(Z)-[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate?
The InChIKey is MSCHUDSGFPQYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Br2N2O7S3.Na/c1-2-19(15-26-30(11-3-5-13-40(32,33)34)22-17-20(28)7-9-24(22)38-26)16-27-31(12-4-6-14-41(35,36)37)23-18-21(29)8-10-25(23)39-27;/h7-10,15-18H,2-6,11-14H2,1H3,(H-,32,33,34,35,36,37);/q;+1.
What are the key properties of sodium 4-[5-bromo-2-[(E)-2-[(Z)-[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate?
sodium 4-[5-bromo-2-[(E)-2-[(Z)-[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate has a molecular weight of 773.54 g/mol, XLogP of 3.24, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[5-bromo-2-[(E)-2-[(Z)-[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate is sourced from PubChem (CID 59941801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).