3-bromoprop-1-ene;N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;ethanethioic S-acid;2-(2-hydroxyethoxy)ethanol;2-(2-hydroxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-hydroxyethoxy)ethyl 6-oxoundec-10-enoate;methane;6-oxoundec-10-enoic acid;2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-prop-2-enoxyethoxy)ethyl 6-oxo-11-sulfanylundecanoate

C117H228BrN3O29S4 — CID 161402157

About 3-bromoprop-1-ene;N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;ethanethioic S-acid;2-(2-hydroxyethoxy)ethanol;2-(2-hydroxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-hydroxyethoxy)ethyl 6-oxoundec-10-enoate;methane;6-oxoundec-10-enoic acid;2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-prop-2-enoxyethoxy)ethyl 6-oxo-11-sulfanylundecanoate

3-bromoprop-1-ene;N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;ethanethioic S-acid;2-(2-hydroxyethoxy)ethanol;2-(2-hydroxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-hydroxyethoxy)ethyl 6-oxoundec-10-enoate;methane;6-oxoundec-10-enoic acid;2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-prop-2-enoxyethoxy)ethyl 6-oxo-11-sulfanylundecanoate (PubChem CID 161402157) has the molecular formula C117H228BrN3O29S4 and a molecular weight of 2349.28 g/mol. Its IUPAC name is 3-bromoprop-1-ene;N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;ethanethioic S-acid;2-(2-hydroxyethoxy)ethanol;2-(2-hydroxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-hydroxyethoxy)ethyl 6-oxoundec-10-enoate;methane;6-oxoundec-10-enoic acid;2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-prop-2-enoxyethoxy)ethyl 6-oxo-11-sulfanylundecanoate.

Molecular Properties

• Compound Name: 3-bromoprop-1-ene;N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;ethanethioic S-acid;2-(2-hydroxyethoxy)ethanol;2-(2-hydroxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-hydroxyethoxy)ethyl 6-oxoundec-10-enoate;methane;6-oxoundec-10-enoic acid;2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-prop-2-enoxyethoxy)ethyl 6-oxo-11-sulfanylundecanoate
• PubChem CID: 161402157
• Molecular Formula: C117H228BrN3O29S4
• Molecular Weight: 2349.28 g/mol
• Exact Mass: 2346.45
• IUPAC Name: 3-bromoprop-1-ene;N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;ethanethioic S-acid;2-(2-hydroxyethoxy)ethanol;2-(2-hydroxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-hydroxyethoxy)ethyl 6-oxoundec-10-enoate;methane;6-oxoundec-10-enoic acid;2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-prop-2-enoxyethoxy)ethyl 6-oxo-11-sulfanylundecanoate
• SMILES: C.C.C.C.C.C.C.C.C(=NC1CCCCC1)=NC1CCCCC1.C=CCBr.C=CCCCC(=O)CCCCC(=O)O.C=CCCCC(=O)CCCCC(=O)OCCOCCO.C=CCOCCOCCOC(=O)CCCCC(=O)CCCCCS.C=CCOCCOCCOC(=O)CCCCC(=O)CCCCCSC(C)=O.CC(=O)S.CC(=O)SCCCCCC(=O)CCCCC(=O)OCCOCCO.CCN(CC)CC.OCCOCCO
• InChI: InChI=1S/C20H34O6S.C18H32O5S.C17H30O6S.C15H26O5.C13H22N2.C11H18O3.C6H15N.C4H10O3.C3H5Br.C2H4OS.8CH4/c1-3-12-24-13-14-25-15-16-26-20(23)11-7-6-10-19(22)9-5-4-8-17-27-18(2)21;1-2-11-21-12-13-22-14-15-23-18(20)10-6-5-9-17(19)8-4-3-7-16-24;1-15(19)24-14-6-2-3-7-16(20)8-4-5-9-17(21)23-13-12-22-11-10-18;1-2-3-4-7-14(17)8-5-6-9-15(18)20-13-12-19-11-10-16;1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-2-3-4-7-10(12)8-5-6-9-11(13)14;1-4-7(5-2)6-3;5-1-3-7-4-2-6;1-2-3-4;1-2(3)4;;;;;;;;/h3H,1,4-17H2,2H3;2,24H,1,3-16H2;18H,2-14H2,1H3;2,16H,1,3-13H2;12-13H,1-10H2;2H,1,3-9H2,(H,13,14);4-6H2,1-3H3;5-6H,1-4H2;2H,1,3H2;1H3,(H,3,4);8*1H4
• InChIKey: VUJIPKQKGBSFLA-UHFFFAOYSA-N
• XLogP: 25.46
• TPSA: 452.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 86
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2349.28
LogP ≤ 5	25.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-ene;N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;ethanethioic S-acid;2-(2-hydroxyethoxy)ethanol;2-(2-hydroxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-hydroxyethoxy)ethyl 6-oxoundec-10-enoate;methane;6-oxoundec-10-enoic acid;2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-prop-2-enoxyethoxy)ethyl 6-oxo-11-sulfanylundecanoate?

The IUPAC name of 3-bromoprop-1-ene;N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;ethanethioic S-acid;2-(2-hydroxyethoxy)ethanol;2-(2-hydroxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-hydroxyethoxy)ethyl 6-oxoundec-10-enoate;methane;6-oxoundec-10-enoic acid;2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-prop-2-enoxyethoxy)ethyl 6-oxo-11-sulfanylundecanoate (CID 161402157) is 3-bromoprop-1-ene;N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;ethanethioic S-acid;2-(2-hydroxyethoxy)ethanol;2-(2-hydroxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-hydroxyethoxy)ethyl 6-oxoundec-10-enoate;methane;6-oxoundec-10-enoic acid;2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-prop-2-enoxyethoxy)ethyl 6-oxo-11-sulfanylundecanoate.

What is the SMILES notation for 3-bromoprop-1-ene;N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;ethanethioic S-acid;2-(2-hydroxyethoxy)ethanol;2-(2-hydroxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-hydroxyethoxy)ethyl 6-oxoundec-10-enoate;methane;6-oxoundec-10-enoic acid;2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-prop-2-enoxyethoxy)ethyl 6-oxo-11-sulfanylundecanoate?

The canonical SMILES for 3-bromoprop-1-ene;N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;ethanethioic S-acid;2-(2-hydroxyethoxy)ethanol;2-(2-hydroxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-hydroxyethoxy)ethyl 6-oxoundec-10-enoate;methane;6-oxoundec-10-enoic acid;2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-prop-2-enoxyethoxy)ethyl 6-oxo-11-sulfanylundecanoate is C.C.C.C.C.C.C.C.C(=NC1CCCCC1)=NC1CCCCC1.C=CCBr.C=CCCCC(=O)CCCCC(=O)O.C=CCCCC(=O)CCCCC(=O)OCCOCCO.C=CCOCCOCCOC(=O)CCCCC(=O)CCCCCS.C=CCOCCOCCOC(=O)CCCCC(=O)CCCCCSC(C)=O.CC(=O)S.CC(=O)SCCCCCC(=O)CCCCC(=O)OCCOCCO.CCN(CC)CC.OCCOCCO.

What is the InChIKey of 3-bromoprop-1-ene;N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;ethanethioic S-acid;2-(2-hydroxyethoxy)ethanol;2-(2-hydroxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-hydroxyethoxy)ethyl 6-oxoundec-10-enoate;methane;6-oxoundec-10-enoic acid;2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-prop-2-enoxyethoxy)ethyl 6-oxo-11-sulfanylundecanoate?

The InChIKey is VUJIPKQKGBSFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O6S.C18H32O5S.C17H30O6S.C15H26O5.C13H22N2.C11H18O3.C6H15N.C4H10O3.C3H5Br.C2H4OS.8CH4/c1-3-12-24-13-14-25-15-16-26-20(23)11-7-6-10-19(22)9-5-4-8-17-27-18(2)21;1-2-11-21-12-13-22-14-15-23-18(20)10-6-5-9-17(19)8-4-3-7-16-24;1-15(19)24-14-6-2-3-7-16(20)8-4-5-9-17(21)23-13-12-22-11-10-18;1-2-3-4-7-14(17)8-5-6-9-15(18)20-13-12-19-11-10-16;1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-2-3-4-7-10(12)8-5-6-9-11(13)14;1-4-7(5-2)6-3;5-1-3-7-4-2-6;1-2-3-4;1-2(3)4;;;;;;;;/h3H,1,4-17H2,2H3;2,24H,1,3-16H2;18H,2-14H2,1H3;2,16H,1,3-13H2;12-13H,1-10H2;2H,1,3-9H2,(H,13,14);4-6H2,1-3H3;5-6H,1-4H2;2H,1,3H2;1H3,(H,3,4);8*1H4.

What are the key properties of 3-bromoprop-1-ene;N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;ethanethioic S-acid;2-(2-hydroxyethoxy)ethanol;2-(2-hydroxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-hydroxyethoxy)ethyl 6-oxoundec-10-enoate;methane;6-oxoundec-10-enoic acid;2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-prop-2-enoxyethoxy)ethyl 6-oxo-11-sulfanylundecanoate?

3-bromoprop-1-ene;N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;ethanethioic S-acid;2-(2-hydroxyethoxy)ethanol;2-(2-hydroxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-hydroxyethoxy)ethyl 6-oxoundec-10-enoate;methane;6-oxoundec-10-enoic acid;2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-prop-2-enoxyethoxy)ethyl 6-oxo-11-sulfanylundecanoate has a molecular weight of 2349.28 g/mol, XLogP of 25.46, 86 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromoprop-1-ene;N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;ethanethioic S-acid;2-(2-hydroxyethoxy)ethanol;2-(2-hydroxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-hydroxyethoxy)ethyl 6-oxoundec-10-enoate;methane;6-oxoundec-10-enoic acid;2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-prop-2-enoxyethoxy)ethyl 6-oxo-11-sulfanylundecanoate is sourced from PubChem (CID 161402157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).