4-[2,5-bis[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium

C35H42N3O+ — CID 59171319

IUPAC4-[2,5-bis[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium
SMILESCN1C(=CC=C2CCC(=CC=C3N(C)c4ccccc4C3(C)C)C2=[N+]2CCOCC2)C(C)(C)c2ccccc21
InChIInChI=1S/C35H42N3O/c1-34(2)27-11-7-9-13-29(27)36(5)31(34)19-17-25-15-16-26(33(25)38-21-23-39-24-22-38)18-20-32-35(3,4)28-12-8-10-14-30(28)37(32)6/h7-14,17-20H,15-16,21-24H2,1-6H3/q+1
InChIKeyMFKFXCSSMXIVMS-UHFFFAOYSA-N
MW520.74 g/mol
LogP6.74
Rot. Bonds2

About 4-[2,5-bis[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium

4-[2,5-bis[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium (PubChem CID 59171319) has the molecular formula C35H42N3O+ and a molecular weight of 520.74 g/mol. Its IUPAC name is 4-[2,5-bis[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium.

Molecular Properties

Compound Name4-[2,5-bis[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium
PubChem CID59171319
Molecular FormulaC35H42N3O+
Molecular Weight520.74 g/mol
Exact Mass520.33
IUPAC Name4-[2,5-bis[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium
SMILESCN1C(=CC=C2CCC(=CC=C3N(C)c4ccccc4C3(C)C)C2=[N+]2CCOCC2)C(C)(C)c2ccccc21
InChIInChI=1S/C35H42N3O/c1-34(2)27-11-7-9-13-29(27)36(5)31(34)19-17-25-15-16-26(33(25)38-21-23-39-24-22-38)18-20-32-35(3,4)28-12-8-10-14-30(28)37(32)6/h7-14,17-20H,15-16,21-24H2,1-6H3/q+1
InChIKeyMFKFXCSSMXIVMS-UHFFFAOYSA-N
XLogP6.74
TPSA18.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.74
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]indole
CID 163463356
4-[(5E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium
CID 154008120
(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(4-phenylpiperazin-1-ium-1-ylidene)-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]indole
CID 159607788
diphenyl-[(2E,5E)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
CID 76844547
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
(2E,5Z)-2-(dimethylaminomethylidene)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one
CID 44669416
(2Z)-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-3,4-dihydronaphthalen-1-one
CID 96883024
dimethyl-[(2E,6E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium tetrafluoroborate
CID 154726459
diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
CID 152774344
benzenesulfonyl-[[4-[[benzenesulfonyl-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azaniumyl]methyl]phenyl]methyl]-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
CID 59189315
2-(dimethylamino)ethyl-methyl-[(2E,6E)-2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium
CID 123492892
[2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123737301

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-bis[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium?
The IUPAC name of 4-[2,5-bis[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium (CID 59171319) is 4-[2,5-bis[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium.
What is the SMILES notation for 4-[2,5-bis[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium?
The canonical SMILES for 4-[2,5-bis[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium is CN1C(=CC=C2CCC(=CC=C3N(C)c4ccccc4C3(C)C)C2=[N+]2CCOCC2)C(C)(C)c2ccccc21.
What is the InChIKey of 4-[2,5-bis[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium?
The InChIKey is MFKFXCSSMXIVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N3O/c1-34(2)27-11-7-9-13-29(27)36(5)31(34)19-17-25-15-16-26(33(25)38-21-23-39-24-22-38)18-20-32-35(3,4)28-12-8-10-14-30(28)37(32)6/h7-14,17-20H,15-16,21-24H2,1-6H3/q+1.
What are the key properties of 4-[2,5-bis[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium?
4-[2,5-bis[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium has a molecular weight of 520.74 g/mol, XLogP of 6.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-bis[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium is sourced from PubChem (CID 59171319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).