4-[(2E)-2-[(2E)-4-ethoxy-2-[[9-methyl-3-(4-sulfobutyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]methylidene]-4-oxobutylidene]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-yl]butane-1-sulfonic acid

C43H45N4O10S2+ — CID 21138345

IUPAC4-[(2E)-2-[(2E)-4-ethoxy-2-[[9-methyl-3-(4-sulfobutyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]methylidene]-4-oxobutylidene]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-yl]butane-1-sulfonic acid
SMILESCCOC(=O)CC(=C\c1oc2cc3c(cc2[n+]1CCCCS(=O)(=O)O)c1ccccc1n3C)/C=C1/Oc2cc3c(cc2N1CCCCS(=O)(=O)O)c1ccccc1n3C
InChIInChI=1S/C43H44N4O10S2/c1-4-55-43(48)23-28(21-41-46(17-9-11-19-58(49,50)51)37-24-31-29-13-5-7-15-33(29)44(2)35(31)26-39(37)56-41)22-42-47(18-10-12-20-59(52,53)54)38-25-32-30-14-6-8-16-34(30)45(3)36(32)27-40(38)57-42/h5-8,13-16,21-22,24-27H,4,9-12,17-20,23H2,1-3H3,(H-,49,50,51,52,53,54)/p+1
InChIKeyQVTKHSPLHBTXLL-UHFFFAOYSA-O
MW841.98 g/mol
LogP7.42
Rot. Bonds15

About 4-[(2E)-2-[(2E)-4-ethoxy-2-[[9-methyl-3-(4-sulfobutyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]methylidene]-4-oxobutylidene]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-yl]butane-1-sulfonic acid

4-[(2E)-2-[(2E)-4-ethoxy-2-[[9-methyl-3-(4-sulfobutyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]methylidene]-4-oxobutylidene]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-yl]butane-1-sulfonic acid (PubChem CID 21138345) has the molecular formula C43H45N4O10S2+ and a molecular weight of 841.98 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-4-ethoxy-2-[[9-methyl-3-(4-sulfobutyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]methylidene]-4-oxobutylidene]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[(2E)-2-[(2E)-4-ethoxy-2-[[9-methyl-3-(4-sulfobutyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]methylidene]-4-oxobutylidene]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-yl]butane-1-sulfonic acid
PubChem CID21138345
Molecular FormulaC43H45N4O10S2+
Molecular Weight841.98 g/mol
Exact Mass841.26
IUPAC Name4-[(2E)-2-[(2E)-4-ethoxy-2-[[9-methyl-3-(4-sulfobutyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]methylidene]-4-oxobutylidene]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-yl]butane-1-sulfonic acid
SMILESCCOC(=O)CC(=C\c1oc2cc3c(cc2[n+]1CCCCS(=O)(=O)O)c1ccccc1n3C)/C=C1/Oc2cc3c(cc2N1CCCCS(=O)(=O)O)c1ccccc1n3C
InChIInChI=1S/C43H44N4O10S2/c1-4-55-43(48)23-28(21-41-46(17-9-11-19-58(49,50)51)37-24-31-29-13-5-7-15-33(29)44(2)35(31)26-39(37)56-41)22-42-47(18-10-12-20-59(52,53)54)38-25-32-30-14-6-8-16-34(30)45(3)36(32)27-40(38)57-42/h5-8,13-16,21-22,24-27H,4,9-12,17-20,23H2,1-3H3,(H-,49,50,51,52,53,54)/p+1
InChIKeyQVTKHSPLHBTXLL-UHFFFAOYSA-O
XLogP7.42
TPSA174.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.98
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

3-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1,3]benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
CID 14344129
3-[(2E)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 90474452
3-[(2Z)-2-[(2E)-2-[[3-(3-methylsulfonylpropyl)-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-(phenylcarbamoyl)-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 20734705
4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-6-methyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid
CID 59904335
4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
CID 59875433
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
CID 59973247
CID 59973247
sodium 4-[2-[2-[[3-(4-sulfobutyl)benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonate
CID 59100656
3-[(2Z)-2-[(2E)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonic acid
CID 20600362
sodium 3-[(2E)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 88607230
sodium 3-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 43834516
potassium 3-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 6454396

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(2E)-4-ethoxy-2-[[9-methyl-3-(4-sulfobutyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]methylidene]-4-oxobutylidene]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[(2E)-2-[(2E)-4-ethoxy-2-[[9-methyl-3-(4-sulfobutyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]methylidene]-4-oxobutylidene]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-yl]butane-1-sulfonic acid (CID 21138345) is 4-[(2E)-2-[(2E)-4-ethoxy-2-[[9-methyl-3-(4-sulfobutyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]methylidene]-4-oxobutylidene]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[(2E)-2-[(2E)-4-ethoxy-2-[[9-methyl-3-(4-sulfobutyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]methylidene]-4-oxobutylidene]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[(2E)-2-[(2E)-4-ethoxy-2-[[9-methyl-3-(4-sulfobutyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]methylidene]-4-oxobutylidene]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-yl]butane-1-sulfonic acid is CCOC(=O)CC(=C\c1oc2cc3c(cc2[n+]1CCCCS(=O)(=O)O)c1ccccc1n3C)/C=C1/Oc2cc3c(cc2N1CCCCS(=O)(=O)O)c1ccccc1n3C.
What is the InChIKey of 4-[(2E)-2-[(2E)-4-ethoxy-2-[[9-methyl-3-(4-sulfobutyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]methylidene]-4-oxobutylidene]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-yl]butane-1-sulfonic acid?
The InChIKey is QVTKHSPLHBTXLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H44N4O10S2/c1-4-55-43(48)23-28(21-41-46(17-9-11-19-58(49,50)51)37-24-31-29-13-5-7-15-33(29)44(2)35(31)26-39(37)56-41)22-42-47(18-10-12-20-59(52,53)54)38-25-32-30-14-6-8-16-34(30)45(3)36(32)27-40(38)57-42/h5-8,13-16,21-22,24-27H,4,9-12,17-20,23H2,1-3H3,(H-,49,50,51,52,53,54)/p+1.
What are the key properties of 4-[(2E)-2-[(2E)-4-ethoxy-2-[[9-methyl-3-(4-sulfobutyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]methylidene]-4-oxobutylidene]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-yl]butane-1-sulfonic acid?
4-[(2E)-2-[(2E)-4-ethoxy-2-[[9-methyl-3-(4-sulfobutyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]methylidene]-4-oxobutylidene]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-yl]butane-1-sulfonic acid has a molecular weight of 841.98 g/mol, XLogP of 7.42, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(2E)-4-ethoxy-2-[[9-methyl-3-(4-sulfobutyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]methylidene]-4-oxobutylidene]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 21138345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).