4-[[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]oxymethyl]-N,N-dimethylaniline

C44H54N3O+ — CID 138718198

IUPAC4-[[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]oxymethyl]-N,N-dimethylaniline
SMILESCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4ccc(C)cc4C3(C)C)=C2OCc2ccc(N(C)C)cc2)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C44H54N3O/c1-11-46-38-23-13-30(3)27-36(38)43(5,6)40(46)25-19-33-17-18-34(42(33)48-29-32-15-21-35(22-16-32)45(9)10)20-26-41-44(7,8)37-28-31(4)14-24-39(37)47(41)12-2/h13-16,19-28H,11-12,17-18,29H2,1-10H3/q+1
InChIKeyNPFHDGRCENOPIW-UHFFFAOYSA-N
MW640.94 g/mol
LogP10.21
Rot. Bonds9

About 4-[[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]oxymethyl]-N,N-dimethylaniline

4-[[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]oxymethyl]-N,N-dimethylaniline (PubChem CID 138718198) has the molecular formula C44H54N3O+ and a molecular weight of 640.94 g/mol. Its IUPAC name is 4-[[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]oxymethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]oxymethyl]-N,N-dimethylaniline
PubChem CID138718198
Molecular FormulaC44H54N3O+
Molecular Weight640.94 g/mol
Exact Mass640.43
IUPAC Name4-[[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]oxymethyl]-N,N-dimethylaniline
SMILESCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4ccc(C)cc4C3(C)C)=C2OCc2ccc(N(C)C)cc2)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C44H54N3O/c1-11-46-38-23-13-30(3)27-36(38)43(5,6)40(46)25-19-33-17-18-34(42(33)48-29-32-15-21-35(22-16-32)45(9)10)20-26-41-44(7,8)37-28-31(4)14-24-39(37)47(41)12-2/h13-16,19-28H,11-12,17-18,29H2,1-10H3/q+1
InChIKeyNPFHDGRCENOPIW-UHFFFAOYSA-N
XLogP10.21
TPSA18.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.94
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]oxymethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]oxymethyl]-N,N-dimethylaniline (CID 138718198) is 4-[[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]oxymethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]oxymethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]oxymethyl]-N,N-dimethylaniline is CCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4ccc(C)cc4C3(C)C)=C2OCc2ccc(N(C)C)cc2)C(C)(C)c2cc(C)ccc21.
What is the InChIKey of 4-[[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]oxymethyl]-N,N-dimethylaniline?
The InChIKey is NPFHDGRCENOPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N3O/c1-11-46-38-23-13-30(3)27-36(38)43(5,6)40(46)25-19-33-17-18-34(42(33)48-29-32-15-21-35(22-16-32)45(9)10)20-26-41-44(7,8)37-28-31(4)14-24-39(37)47(41)12-2/h13-16,19-28H,11-12,17-18,29H2,1-10H3/q+1.
What are the key properties of 4-[[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]oxymethyl]-N,N-dimethylaniline?
4-[[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]oxymethyl]-N,N-dimethylaniline has a molecular weight of 640.94 g/mol, XLogP of 10.21, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5E)-2-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]oxymethyl]-N,N-dimethylaniline is sourced from PubChem (CID 138718198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).