2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium

C39H50ClN2O4+ — CID 20802409

IUPAC2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium
SMILESCOCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCOC)c4c(C)cc(OC)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(OC)ccc21
InChIInChI=1S/C39H50ClN2O4/c1-26-23-30(46-9)25-32-37(26)42(20-22-44-7)35(39(32,4)5)18-14-28-12-10-11-27(36(28)40)13-17-34-38(2,3)31-24-29(45-8)15-16-33(31)41(34)19-21-43-6/h13-18,23-25H,10-12,19-22H2,1-9H3/q+1
InChIKeyHMLGFYRTMHOVNH-UHFFFAOYSA-N
MW646.29 g/mol
LogP8.52
Rot. Bonds11

About 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium

2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium (PubChem CID 20802409) has the molecular formula C39H50ClN2O4+ and a molecular weight of 646.29 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium.

Molecular Properties

Compound Name2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium
PubChem CID20802409
Molecular FormulaC39H50ClN2O4+
Molecular Weight646.29 g/mol
Exact Mass645.35
IUPAC Name2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium
SMILESCOCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCOC)c4c(C)cc(OC)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(OC)ccc21
InChIInChI=1S/C39H50ClN2O4/c1-26-23-30(46-9)25-32-37(26)42(20-22-44-7)35(39(32,4)5)18-14-28-12-10-11-27(36(28)40)13-17-34-38(2,3)31-24-29(45-8)15-16-33(31)41(34)19-21-43-6/h13-18,23-25H,10-12,19-22H2,1-9H3/q+1
InChIKeyHMLGFYRTMHOVNH-UHFFFAOYSA-N
XLogP8.52
TPSA43.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.29
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-ethyl-1-(2-methoxyethyl)-3,3,7-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium
CID 88904749
2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-5-(methoxymethyl)-3,3,7-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium
CID 163602141
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindole;tribromomethylsulfonylbenzene;trifluoroborane;fluoride
CID 157085835
2-[2-[2-chloro-3-[2-(5-methoxy-3,3,7-trimethylindol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium
CID 91280273
2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-(3-methylanilino)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-(3-methylphenyl)indol-5-amine
CID 72523833
2-[2-[3-[2-[5-anilino-1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine
CID 72523830
2-[2-[2-chloro-3-[2-[1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindole
CID 76609826
[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-ethyl-5-methoxy-7-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-7-(2-methoxyethyl)-3,3-dimethylindol-5-yl]methanol
CID 58647233
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-cyclohexylethyl)-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-cyclohexylethyl)-3,3,5-trimethylindole
CID 173477054
CID 91351534
CID 91351534
(2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindole
CID 58332571
1-butyl-2-[2-[3-[2-(1-butyl-5,6-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5,6-dimethoxy-3,3-dimethylindole
CID 76600758

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium?
The IUPAC name of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium (CID 20802409) is 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium.
What is the SMILES notation for 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium?
The canonical SMILES for 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium is COCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCOC)c4c(C)cc(OC)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(OC)ccc21.
What is the InChIKey of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium?
The InChIKey is HMLGFYRTMHOVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50ClN2O4/c1-26-23-30(46-9)25-32-37(26)42(20-22-44-7)35(39(32,4)5)18-14-28-12-10-11-27(36(28)40)13-17-34-38(2,3)31-24-29(45-8)15-16-33(31)41(34)19-21-43-6/h13-18,23-25H,10-12,19-22H2,1-9H3/q+1.
What are the key properties of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium?
2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium has a molecular weight of 646.29 g/mol, XLogP of 8.52, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium is sourced from PubChem (CID 20802409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).