methyl 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate bromide

C44H56BrClN2O4 — CID 56951571

IUPACmethyl 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate bromide
SMILESCOC(=O)CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCCC(=O)OC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.[Br-]
InChIInChI=1S/C44H56ClN2O4.BrH/c1-43(2)34-20-11-13-22-36(34)46(30-15-7-9-24-40(48)50-5)38(43)28-26-32-18-17-19-33(42(32)45)27-29-39-44(3,4)35-21-12-14-23-37(35)47(39)31-16-8-10-25-41(49)51-6;/h11-14,20-23,26-29H,7-10,15-19,24-25,30-31H2,1-6H3;1H/q+1;/p-1
InChIKeyJJKIUIVGXLGWIQ-UHFFFAOYSA-M
MW792.30 g/mol
LogP7.37
Rot. Bonds15

About methyl 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate bromide

methyl 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate bromide (PubChem CID 56951571) has the molecular formula C44H56BrClN2O4 and a molecular weight of 792.30 g/mol. Its IUPAC name is methyl 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate bromide.

Molecular Properties

Compound Namemethyl 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate bromide
PubChem CID56951571
Molecular FormulaC44H56BrClN2O4
Molecular Weight792.30 g/mol
Exact Mass790.31
IUPAC Namemethyl 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate bromide
SMILESCOC(=O)CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCCC(=O)OC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.[Br-]
InChIInChI=1S/C44H56ClN2O4.BrH/c1-43(2)34-20-11-13-22-36(34)46(30-15-7-9-24-40(48)50-5)38(43)28-26-32-18-17-19-33(42(32)45)27-29-39-44(3,4)35-21-12-14-23-37(35)47(39)31-16-8-10-25-41(49)51-6;/h11-14,20-23,26-29H,7-10,15-19,24-25,30-31H2,1-6H3;1H/q+1;/p-1
InChIKeyJJKIUIVGXLGWIQ-UHFFFAOYSA-M
XLogP7.37
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.30
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate bromide?
The IUPAC name of methyl 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate bromide (CID 56951571) is methyl 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate bromide.
What is the SMILES notation for methyl 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate bromide?
The canonical SMILES for methyl 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate bromide is COC(=O)CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCCC(=O)OC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.[Br-].
What is the InChIKey of methyl 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate bromide?
The InChIKey is JJKIUIVGXLGWIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H56ClN2O4.BrH/c1-43(2)34-20-11-13-22-36(34)46(30-15-7-9-24-40(48)50-5)38(43)28-26-32-18-17-19-33(42(32)45)27-29-39-44(3,4)35-21-12-14-23-37(35)47(39)31-16-8-10-25-41(49)51-6;/h11-14,20-23,26-29H,7-10,15-19,24-25,30-31H2,1-6H3;1H/q+1;/p-1.
What are the key properties of methyl 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate bromide?
methyl 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate bromide has a molecular weight of 792.30 g/mol, XLogP of 7.37, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate bromide is sourced from PubChem (CID 56951571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).