3-[5,6-dibromo-2-[3-[6-chloro-5-ethoxycarbonyl-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1-sulfonic acid

C30H36Br2ClN4O8S2+ — CID 3681841

IUPAC3-[5,6-dibromo-2-[3-[6-chloro-5-ethoxycarbonyl-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1-sulfonic acid
SMILESCCOC(=O)c1cc2c(cc1Cl)n(CC)c(C=CC=C1N(CC)c3cc(Br)c(Br)cc3N1CCCS(=O)(=O)O)[n+]2CCCS(=O)(=O)O
InChIInChI=1S/C30H35Br2ClN4O8S2/c1-4-34-25-17-21(31)22(32)18-26(25)37(13-9-15-47(42,43)44)28(34)10-7-11-29-35(5-2)27-19-23(33)20(30(38)45-6-3)16-24(27)36(29)12-8-14-46(39,40)41/h7,10-11,16-19H,4-6,8-9,12-15H2,1-3H3,(H-,39,40,41,42,43,44)/p+1
InChIKeyNHNKFTRXGUZXIV-UHFFFAOYSA-O
MW840.03 g/mol
LogP6.06
Rot. Bonds14

About 3-[5,6-dibromo-2-[3-[6-chloro-5-ethoxycarbonyl-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1-sulfonic acid

3-[5,6-dibromo-2-[3-[6-chloro-5-ethoxycarbonyl-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1-sulfonic acid (PubChem CID 3681841) has the molecular formula C30H36Br2ClN4O8S2+ and a molecular weight of 840.03 g/mol. Its IUPAC name is 3-[5,6-dibromo-2-[3-[6-chloro-5-ethoxycarbonyl-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5,6-dibromo-2-[3-[6-chloro-5-ethoxycarbonyl-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1-sulfonic acid
PubChem CID3681841
Molecular FormulaC30H36Br2ClN4O8S2+
Molecular Weight840.03 g/mol
Exact Mass837.00
IUPAC Name3-[5,6-dibromo-2-[3-[6-chloro-5-ethoxycarbonyl-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1-sulfonic acid
SMILESCCOC(=O)c1cc2c(cc1Cl)n(CC)c(C=CC=C1N(CC)c3cc(Br)c(Br)cc3N1CCCS(=O)(=O)O)[n+]2CCCS(=O)(=O)O
InChIInChI=1S/C30H35Br2ClN4O8S2/c1-4-34-25-17-21(31)22(32)18-26(25)37(13-9-15-47(42,43)44)28(34)10-7-11-29-35(5-2)27-19-23(33)20(30(38)45-6-3)16-24(27)36(29)12-8-14-46(39,40)41/h7,10-11,16-19H,4-6,8-9,12-15H2,1-3H3,(H-,39,40,41,42,43,44)/p+1
InChIKeyNHNKFTRXGUZXIV-UHFFFAOYSA-O
XLogP6.06
TPSA150.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.03
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5,6-dibromo-2-[3-[6-chloro-5-ethoxycarbonyl-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[5,6-dibromo-2-[3-[6-chloro-5-ethoxycarbonyl-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1-sulfonic acid (CID 3681841) is 3-[5,6-dibromo-2-[3-[6-chloro-5-ethoxycarbonyl-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5,6-dibromo-2-[3-[6-chloro-5-ethoxycarbonyl-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[5,6-dibromo-2-[3-[6-chloro-5-ethoxycarbonyl-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1-sulfonic acid is CCOC(=O)c1cc2c(cc1Cl)n(CC)c(C=CC=C1N(CC)c3cc(Br)c(Br)cc3N1CCCS(=O)(=O)O)[n+]2CCCS(=O)(=O)O.
What is the InChIKey of 3-[5,6-dibromo-2-[3-[6-chloro-5-ethoxycarbonyl-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1-sulfonic acid?
The InChIKey is NHNKFTRXGUZXIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H35Br2ClN4O8S2/c1-4-34-25-17-21(31)22(32)18-26(25)37(13-9-15-47(42,43)44)28(34)10-7-11-29-35(5-2)27-19-23(33)20(30(38)45-6-3)16-24(27)36(29)12-8-14-46(39,40)41/h7,10-11,16-19H,4-6,8-9,12-15H2,1-3H3,(H-,39,40,41,42,43,44)/p+1.
What are the key properties of 3-[5,6-dibromo-2-[3-[6-chloro-5-ethoxycarbonyl-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1-sulfonic acid?
3-[5,6-dibromo-2-[3-[6-chloro-5-ethoxycarbonyl-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1-sulfonic acid has a molecular weight of 840.03 g/mol, XLogP of 6.06, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-dibromo-2-[3-[6-chloro-5-ethoxycarbonyl-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 3681841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).