[2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindol-5-yl]methanol

C27H33N2O2+ — CID 59104671

IUPAC[2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindol-5-yl]methanol
SMILESCOc1ccc2c(c1)C(C)(C)C(C=CC=C1N(C)c3ccc(CO)cc3C1(C)C)=[N+]2C
InChIInChI=1S/C27H33N2O2/c1-26(2)20-15-18(17-30)11-13-22(20)28(5)24(26)9-8-10-25-27(3,4)21-16-19(31-7)12-14-23(21)29(25)6/h8-16,30H,17H2,1-7H3/q+1
InChIKeyCRWJWTZEKFDHEU-UHFFFAOYSA-N
MW417.57 g/mol
LogP5.06
Rot. Bonds4

About [2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindol-5-yl]methanol

[2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindol-5-yl]methanol (PubChem CID 59104671) has the molecular formula C27H33N2O2+ and a molecular weight of 417.57 g/mol. Its IUPAC name is [2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindol-5-yl]methanol.

Molecular Properties

Compound Name[2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindol-5-yl]methanol
PubChem CID59104671
Molecular FormulaC27H33N2O2+
Molecular Weight417.57 g/mol
Exact Mass417.25
IUPAC Name[2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindol-5-yl]methanol
SMILESCOc1ccc2c(c1)C(C)(C)C(C=CC=C1N(C)c3ccc(CO)cc3C1(C)C)=[N+]2C
InChIInChI=1S/C27H33N2O2/c1-26(2)20-15-18(17-30)11-13-22(20)28(5)24(26)9-8-10-25-27(3,4)21-16-19(31-7)12-14-23(21)29(25)6/h8-16,30H,17H2,1-7H3/q+1
InChIKeyCRWJWTZEKFDHEU-UHFFFAOYSA-N
XLogP5.06
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole hexafluorophosphate
CID 11757565
(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;tris(4-methylphenyl)-phenylboranuide
CID 10350276
(2E)-2-[(2Z,4E)-3-chloro-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3,3-trimethylindole
CID 122534571
(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;(2-methylphenyl)-triphenylboranuide
CID 10259510
(2E)-1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole
CID 95240419
tetrakis(4-methoxyphenyl)boranuide;(2E)-1,3,3-trimethyl-5-(trifluoromethyl)-2-[(E)-3-[1,3,3-trimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]indole
CID 11766358
(2E)-1-butyl-5-methoxy-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
CID 177452623
2-[5-ethyl-2-[7-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylpropan-1-amine
CID 159893679
5-fluoro-2-[7-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1,3,3-trimethylindole
CID 56995978
(2Z)-1,3,3-trimethyl-2-[(2Z,4Z,6Z)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonic acid
CID 91865880
(2Z)-2-[(E)-3-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3,3-trimethyl-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]indole chloride
CID 154704836
(2E)-2-[(E)-3-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3,3-trimethyl-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]indole chloride
CID 126480521

Frequently Asked Questions

What is the IUPAC name of [2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindol-5-yl]methanol?
The IUPAC name of [2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindol-5-yl]methanol (CID 59104671) is [2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindol-5-yl]methanol.
What is the SMILES notation for [2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindol-5-yl]methanol?
The canonical SMILES for [2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindol-5-yl]methanol is COc1ccc2c(c1)C(C)(C)C(C=CC=C1N(C)c3ccc(CO)cc3C1(C)C)=[N+]2C.
What is the InChIKey of [2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindol-5-yl]methanol?
The InChIKey is CRWJWTZEKFDHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N2O2/c1-26(2)20-15-18(17-30)11-13-22(20)28(5)24(26)9-8-10-25-27(3,4)21-16-19(31-7)12-14-23(21)29(25)6/h8-16,30H,17H2,1-7H3/q+1.
What are the key properties of [2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindol-5-yl]methanol?
[2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindol-5-yl]methanol has a molecular weight of 417.57 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindol-5-yl]methanol is sourced from PubChem (CID 59104671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).