[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]methanesulfonic acid

C24H23Cl4N3O6S2 — CID 20611552

IUPAC[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]methanesulfonic acid
SMILESCCN1/C(=C/C=C/c2c(CS(=O)(=O)O)c3cc(Cl)c(Cl)cc3n2CC)N(CS(=O)(=O)O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C24H23Cl4N3O6S2/c1-3-29-20(15(12-38(32,33)34)14-8-16(25)17(26)9-21(14)29)6-5-7-24-30(4-2)22-10-18(27)19(28)11-23(22)31(24)13-39(35,36)37/h5-11H,3-4,12-13H2,1-2H3,(H,32,33,34)(H,35,36,37)/b6-5+,24-7-
InChIKeyYQHZGANOKVDSMJ-MPTIVFRESA-N
MW655.41 g/mol
LogP6.71
Rot. Bonds8

About [5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]methanesulfonic acid

[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]methanesulfonic acid (PubChem CID 20611552) has the molecular formula C24H23Cl4N3O6S2 and a molecular weight of 655.41 g/mol. Its IUPAC name is [5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]methanesulfonic acid.

Molecular Properties

Compound Name[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]methanesulfonic acid
PubChem CID20611552
Molecular FormulaC24H23Cl4N3O6S2
Molecular Weight655.41 g/mol
Exact Mass652.98
IUPAC Name[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]methanesulfonic acid
SMILESCCN1/C(=C/C=C/c2c(CS(=O)(=O)O)c3cc(Cl)c(Cl)cc3n2CC)N(CS(=O)(=O)O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C24H23Cl4N3O6S2/c1-3-29-20(15(12-38(32,33)34)14-8-16(25)17(26)9-21(14)29)6-5-7-24-30(4-2)22-10-18(27)19(28)11-23(22)31(24)13-39(35,36)37/h5-11H,3-4,12-13H2,1-2H3,(H,32,33,34)(H,35,36,37)/b6-5+,24-7-
InChIKeyYQHZGANOKVDSMJ-MPTIVFRESA-N
XLogP6.71
TPSA120.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.41
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]methanesulfonic acid?
The IUPAC name of [5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]methanesulfonic acid (CID 20611552) is [5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]methanesulfonic acid.
What is the SMILES notation for [5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]methanesulfonic acid?
The canonical SMILES for [5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]methanesulfonic acid is CCN1/C(=C/C=C/c2c(CS(=O)(=O)O)c3cc(Cl)c(Cl)cc3n2CC)N(CS(=O)(=O)O)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of [5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]methanesulfonic acid?
The InChIKey is YQHZGANOKVDSMJ-MPTIVFRESA-N. The full InChI is InChI=1S/C24H23Cl4N3O6S2/c1-3-29-20(15(12-38(32,33)34)14-8-16(25)17(26)9-21(14)29)6-5-7-24-30(4-2)22-10-18(27)19(28)11-23(22)31(24)13-39(35,36)37/h5-11H,3-4,12-13H2,1-2H3,(H,32,33,34)(H,35,36,37)/b6-5+,24-7-.
What are the key properties of [5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]methanesulfonic acid?
[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]methanesulfonic acid has a molecular weight of 655.41 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]methanesulfonic acid is sourced from PubChem (CID 20611552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).