[(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate

C48H52Cl2N5O12S3+ — CID 136648120

IUPAC[(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate
SMILESC=C.CCC(=C\c1oc2ccc(C)cc2[n+]1CS(=O)(=O)[O-])/C=C1/Oc2ccc(C)cc2N1CS(=O)(=O)O.CCN1/C(=C/C(C)=C/c2oc3ccccc3[n+]2CC)N(CS(=O)(=O)O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C23H23Cl2N3O4S.C23H24N2O8S2.C2H4/c1-4-26-19-12-16(24)17(25)13-20(19)28(14-33(29,30)31)22(26)10-15(3)11-23-27(5-2)18-8-6-7-9-21(18)32-23;1-4-17(11-22-24(13-34(26,27)28)18-9-15(2)5-7-20(18)32-22)12-23-25(14-35(29,30)31)19-10-16(3)6-8-21(19)33-23;1-2/h6-13H,4-5,14H2,1-3H3;5-12H,4,13-14H2,1-3H3,(H-,26,27,28,29,30,31);1-2H2/p+1
InChIKeyYODNOLMORPKNMY-UHFFFAOYSA-O
MW1058.07 g/mol
LogP9.50
Rot. Bonds13

About [(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate

[(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate (PubChem CID 136648120) has the molecular formula C48H52Cl2N5O12S3+ and a molecular weight of 1058.07 g/mol. Its IUPAC name is [(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate.

Molecular Properties

Compound Name[(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate
PubChem CID136648120
Molecular FormulaC48H52Cl2N5O12S3+
Molecular Weight1058.07 g/mol
Exact Mass1056.21
IUPAC Name[(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate
SMILESC=C.CCC(=C\c1oc2ccc(C)cc2[n+]1CS(=O)(=O)[O-])/C=C1/Oc2ccc(C)cc2N1CS(=O)(=O)O.CCN1/C(=C/C(C)=C/c2oc3ccccc3[n+]2CC)N(CS(=O)(=O)O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C23H23Cl2N3O4S.C23H24N2O8S2.C2H4/c1-4-26-19-12-16(24)17(25)13-20(19)28(14-33(29,30)31)22(26)10-15(3)11-23-27(5-2)18-8-6-7-9-21(18)32-23;1-4-17(11-22-24(13-34(26,27)28)18-9-15(2)5-7-20(18)32-22)12-23-25(14-35(29,30)31)19-10-16(3)6-8-21(19)33-23;1-2/h6-13H,4-5,14H2,1-3H3;5-12H,4,13-14H2,1-3H3,(H-,26,27,28,29,30,31);1-2H2/p+1
InChIKeyYODNOLMORPKNMY-UHFFFAOYSA-O
XLogP9.50
TPSA218.93 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.07
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate?
The IUPAC name of [(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate (CID 136648120) is [(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate.
What is the SMILES notation for [(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate?
The canonical SMILES for [(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate is C=C.CCC(=C\c1oc2ccc(C)cc2[n+]1CS(=O)(=O)[O-])/C=C1/Oc2ccc(C)cc2N1CS(=O)(=O)O.CCN1/C(=C/C(C)=C/c2oc3ccccc3[n+]2CC)N(CS(=O)(=O)O)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of [(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate?
The InChIKey is YODNOLMORPKNMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23Cl2N3O4S.C23H24N2O8S2.C2H4/c1-4-26-19-12-16(24)17(25)13-20(19)28(14-33(29,30)31)22(26)10-15(3)11-23-27(5-2)18-8-6-7-9-21(18)32-23;1-4-17(11-22-24(13-34(26,27)28)18-9-15(2)5-7-20(18)32-22)12-23-25(14-35(29,30)31)19-10-16(3)6-8-21(19)33-23;1-2/h6-13H,4-5,14H2,1-3H3;5-12H,4,13-14H2,1-3H3,(H-,26,27,28,29,30,31);1-2H2/p+1.
What are the key properties of [(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate?
[(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate has a molecular weight of 1058.07 g/mol, XLogP of 9.50, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate is sourced from PubChem (CID 136648120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).