6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid bromide

C43H54BrClN2O4 — CID 56951569

IUPAC6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid bromide
SMILESCOC(=O)CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCCC(=O)O)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.[Br-]
InChIInChI=1S/C43H53ClN2O4.BrH/c1-42(2)33-19-10-12-21-35(33)45(29-14-6-8-23-39(47)48)37(42)27-25-31-17-16-18-32(41(31)44)26-28-38-43(3,4)34-20-11-13-22-36(34)46(38)30-15-7-9-24-40(49)50-5;/h10-13,19-22,25-28H,6-9,14-18,23-24,29-30H2,1-5H3;1H
InChIKeySCCLWPBFBSEZTM-UHFFFAOYSA-N
MW778.27 g/mol
LogP7.29
Rot. Bonds15

About 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid bromide

6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid bromide (PubChem CID 56951569) has the molecular formula C43H54BrClN2O4 and a molecular weight of 778.27 g/mol. Its IUPAC name is 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid bromide.

Molecular Properties

Compound Name6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid bromide
PubChem CID56951569
Molecular FormulaC43H54BrClN2O4
Molecular Weight778.27 g/mol
Exact Mass776.30
IUPAC Name6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid bromide
SMILESCOC(=O)CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCCC(=O)O)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.[Br-]
InChIInChI=1S/C43H53ClN2O4.BrH/c1-42(2)33-19-10-12-21-35(33)45(29-14-6-8-23-39(47)48)37(42)27-25-31-17-16-18-32(41(31)44)26-28-38-43(3,4)34-20-11-13-22-36(34)46(38)30-15-7-9-24-40(49)50-5;/h10-13,19-22,25-28H,6-9,14-18,23-24,29-30H2,1-5H3;1H
InChIKeySCCLWPBFBSEZTM-UHFFFAOYSA-N
XLogP7.29
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.27
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid bromide?
The IUPAC name of 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid bromide (CID 56951569) is 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid bromide.
What is the SMILES notation for 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid bromide?
The canonical SMILES for 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid bromide is COC(=O)CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCCC(=O)O)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.[Br-].
What is the InChIKey of 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid bromide?
The InChIKey is SCCLWPBFBSEZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53ClN2O4.BrH/c1-42(2)33-19-10-12-21-35(33)45(29-14-6-8-23-39(47)48)37(42)27-25-31-17-16-18-32(41(31)44)26-28-38-43(3,4)34-20-11-13-22-36(34)46(38)30-15-7-9-24-40(49)50-5;/h10-13,19-22,25-28H,6-9,14-18,23-24,29-30H2,1-5H3;1H.
What are the key properties of 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid bromide?
6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid bromide has a molecular weight of 778.27 g/mol, XLogP of 7.29, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-(6-methoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid bromide is sourced from PubChem (CID 56951569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).