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

C41H54ClN2O3+ — CID 88904749

IUPAC2-[(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
SMILESCCc1cc(C)c2c(c1)C(C)(C)/C(=C\C=C1/CCCC(/C=C/C3=[N+](CCOC)c4c(C)cc(OC)cc4C3(C)C)=C1Cl)N2CCOC
InChIInChI=1S/C41H54ClN2O3/c1-11-29-23-27(2)38-33(25-29)40(4,5)35(43(38)19-21-45-8)17-15-30-13-12-14-31(37(30)42)16-18-36-41(6,7)34-26-32(47-10)24-28(3)39(34)44(36)20-22-46-9/h15-18,23-26H,11-14,19-22H2,1-10H3/q+1
InChIKeyHRLCTDLJCYSNBN-UHFFFAOYSA-N
MW658.35 g/mol
LogP9.38
Rot. Bonds11

About 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

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 (PubChem CID 88904749) has the molecular formula C41H54ClN2O3+ and a molecular weight of 658.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID88904749
Molecular FormulaC41H54ClN2O3+
Molecular Weight658.35 g/mol
Exact Mass657.38
IUPAC Name2-[(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
SMILESCCc1cc(C)c2c(c1)C(C)(C)/C(=C\C=C1/CCCC(/C=C/C3=[N+](CCOC)c4c(C)cc(OC)cc4C3(C)C)=C1Cl)N2CCOC
InChIInChI=1S/C41H54ClN2O3/c1-11-29-23-27(2)38-33(25-29)40(4,5)35(43(38)19-21-45-8)17-15-30-13-12-14-31(37(30)42)16-18-36-41(6,7)34-26-32(47-10)24-28(3)39(34)44(36)20-22-46-9/h15-18,23-26H,11-14,19-22H2,1-10H3/q+1
InChIKeyHRLCTDLJCYSNBN-UHFFFAOYSA-N
XLogP9.38
TPSA33.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.35
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(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-[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
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-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-[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
(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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(C)c2c(c1)C(C)(C)/C(=C\C=C1/CCCC(/C=C/C3=[N+](CCOC)c4c(C)cc(OC)cc4C3(C)C)=C1Cl)N2CCOC.
What is the InChIKey of 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?
The InChIKey is HRLCTDLJCYSNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54ClN2O3/c1-11-29-23-27(2)38-33(25-29)40(4,5)35(43(38)19-21-45-8)17-15-30-13-12-14-31(37(30)42)16-18-36-41(6,7)34-26-32(47-10)24-28(3)39(34)44(36)20-22-46-9/h15-18,23-26H,11-14,19-22H2,1-10H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 658.35 g/mol, XLogP of 9.38, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88904749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).