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

C41H54ClN2O4+ — CID 163602141

IUPAC2-[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
SMILESCOCCN1C(=CC=C2CCCC(C=CC3=[N+](CCOC)c4c(C)cc(OC)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(COC)cc(C)c21
InChIInChI=1S/C41H54ClN2O4/c1-27-22-29(26-47-9)24-33-38(27)43(18-20-45-7)35(40(33,3)4)16-14-30-12-11-13-31(37(30)42)15-17-36-41(5,6)34-25-32(48-10)23-28(2)39(34)44(36)19-21-46-8/h14-17,22-25H,11-13,18-21,26H2,1-10H3/q+1
InChIKeyGYONEDJWBUOYBI-UHFFFAOYSA-N
MW674.35 g/mol
LogP8.97
Rot. Bonds12

About 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

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 (PubChem CID 163602141) has the molecular formula C41H54ClN2O4+ and a molecular weight of 674.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID163602141
Molecular FormulaC41H54ClN2O4+
Molecular Weight674.35 g/mol
Exact Mass673.38
IUPAC Name2-[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
SMILESCOCCN1C(=CC=C2CCCC(C=CC3=[N+](CCOC)c4c(C)cc(OC)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(COC)cc(C)c21
InChIInChI=1S/C41H54ClN2O4/c1-27-22-29(26-47-9)24-33-38(27)43(18-20-45-7)35(40(33,3)4)16-14-30-12-11-13-31(37(30)42)15-17-36-41(5,6)34-25-32(48-10)23-28(2)39(34)44(36)19-21-46-8/h14-17,22-25H,11-13,18-21,26H2,1-10H3/q+1
InChIKeyGYONEDJWBUOYBI-UHFFFAOYSA-N
XLogP8.97
TPSA43.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.35
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-[(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
(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-[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
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
[(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
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-6-methoxy-1,1,4-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-3,3,7-trimethylindole
CID 59871083
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(1-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(1-methoxyethyl)-3,3,7-trimethylindole tetrafluoroborate
CID 22138105
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
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-4,6-dimethoxy-1,1-dimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5,7-dimethoxy-3,3-dimethylindole
CID 59871079
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN1C(=CC=C2CCCC(C=CC3=[N+](CCOC)c4c(C)cc(OC)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(COC)cc(C)c21.
What is the InChIKey of 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?
The InChIKey is GYONEDJWBUOYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54ClN2O4/c1-27-22-29(26-47-9)24-33-38(27)43(18-20-45-7)35(40(33,3)4)16-14-30-12-11-13-31(37(30)42)15-17-36-41(5,6)34-25-32(48-10)23-28(2)39(34)44(36)19-21-46-8/h14-17,22-25H,11-13,18-21,26H2,1-10H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 674.35 g/mol, XLogP of 8.97, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163602141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).