2-[2-(6-chlorohexoxy)ethoxy]ethanol;2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate;(E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid

C54H72Cl2N4O9S4 — CID 157253408

IUPAC2-[2-(6-chlorohexoxy)ethoxy]ethanol;2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate;(E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
SMILESCN(C)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=O)O)cc1C2(C)C.CN(C)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=O)OCCOCCOCCCCCCCl)cc1C2(C)C.OCCOCCOCCCCCCCl
InChIInChI=1S/C27H35ClN2O4S2.C17H16N2O2S2.C10H21ClO3/c1-27(2)21-16-20(35-24(21)25-22(27)17-23(36-25)30(3)4)15-19(18-29)26(31)34-14-13-33-12-11-32-10-8-6-5-7-9-28;1-17(2)11-6-10(5-9(8-18)16(20)21)22-14(11)15-12(17)7-13(23-15)19(3)4;11-5-3-1-2-4-7-13-9-10-14-8-6-12/h15-17H,5-14H2,1-4H3;5-7H,1-4H3,(H,20,21);12H,1-10H2/b19-15+;9-5+;
InChIKeyAWPDVVMRSWYFHY-YJQAXXQBSA-N
MW1120.36 g/mol
LogP12.45
Rot. Bonds29

About 2-[2-(6-chlorohexoxy)ethoxy]ethanol;2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate;(E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid

2-[2-(6-chlorohexoxy)ethoxy]ethanol;2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate;(E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid (PubChem CID 157253408) has the molecular formula C54H72Cl2N4O9S4 and a molecular weight of 1120.36 g/mol. Its IUPAC name is 2-[2-(6-chlorohexoxy)ethoxy]ethanol;2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate;(E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[2-(6-chlorohexoxy)ethoxy]ethanol;2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate;(E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
PubChem CID157253408
Molecular FormulaC54H72Cl2N4O9S4
Molecular Weight1120.36 g/mol
Exact Mass1118.36
IUPAC Name2-[2-(6-chlorohexoxy)ethoxy]ethanol;2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate;(E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
SMILESCN(C)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=O)O)cc1C2(C)C.CN(C)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=O)OCCOCCOCCCCCCCl)cc1C2(C)C.OCCOCCOCCCCCCCl
InChIInChI=1S/C27H35ClN2O4S2.C17H16N2O2S2.C10H21ClO3/c1-27(2)21-16-20(35-24(21)25-22(27)17-23(36-25)30(3)4)15-19(18-29)26(31)34-14-13-33-12-11-32-10-8-6-5-7-9-28;1-17(2)11-6-10(5-9(8-18)16(20)21)22-14(11)15-12(17)7-13(23-15)19(3)4;11-5-3-1-2-4-7-13-9-10-14-8-6-12/h15-17H,5-14H2,1-4H3;5-7H,1-4H3,(H,20,21);12H,1-10H2/b19-15+;9-5+;
InChIKeyAWPDVVMRSWYFHY-YJQAXXQBSA-N
XLogP12.45
TPSA174.81 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.36
LogP ≤ 512.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-(6-chlorohexoxy)ethoxy]ethanol;2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate;(E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-chlorohexoxy)ethoxy]ethanol;2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate;(E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
The IUPAC name of 2-[2-(6-chlorohexoxy)ethoxy]ethanol;2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate;(E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid (CID 157253408) is 2-[2-(6-chlorohexoxy)ethoxy]ethanol;2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate;(E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[2-(6-chlorohexoxy)ethoxy]ethanol;2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate;(E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
The canonical SMILES for 2-[2-(6-chlorohexoxy)ethoxy]ethanol;2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate;(E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid is CN(C)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=O)O)cc1C2(C)C.CN(C)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=O)OCCOCCOCCCCCCCl)cc1C2(C)C.OCCOCCOCCCCCCCl.
What is the InChIKey of 2-[2-(6-chlorohexoxy)ethoxy]ethanol;2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate;(E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
The InChIKey is AWPDVVMRSWYFHY-YJQAXXQBSA-N. The full InChI is InChI=1S/C27H35ClN2O4S2.C17H16N2O2S2.C10H21ClO3/c1-27(2)21-16-20(35-24(21)25-22(27)17-23(36-25)30(3)4)15-19(18-29)26(31)34-14-13-33-12-11-32-10-8-6-5-7-9-28;1-17(2)11-6-10(5-9(8-18)16(20)21)22-14(11)15-12(17)7-13(23-15)19(3)4;11-5-3-1-2-4-7-13-9-10-14-8-6-12/h15-17H,5-14H2,1-4H3;5-7H,1-4H3,(H,20,21);12H,1-10H2/b19-15+;9-5+;.
What are the key properties of 2-[2-(6-chlorohexoxy)ethoxy]ethanol;2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate;(E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
2-[2-(6-chlorohexoxy)ethoxy]ethanol;2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate;(E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid has a molecular weight of 1120.36 g/mol, XLogP of 12.45, 29 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-chlorohexoxy)ethoxy]ethanol;2-[2-(6-chlorohexoxy)ethoxy]ethyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate;(E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid is sourced from PubChem (CID 157253408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).