1,3,3-trimethyl-2-[3-(1,4,6-trimethylpyrimidin-1-ium-2-yl)prop-2-enylidene]indole

C21H26N3+ — CID 59079268

IUPAC1,3,3-trimethyl-2-[3-(1,4,6-trimethylpyrimidin-1-ium-2-yl)prop-2-enylidene]indole
SMILESCc1cc(C)[n+](C)c(C=CC=C2N(C)c3ccccc3C2(C)C)n1
InChIInChI=1S/C21H26N3/c1-15-14-16(2)23(5)20(22-15)13-9-12-19-21(3,4)17-10-7-8-11-18(17)24(19)6/h7-14H,1-6H3/q+1
InChIKeyNJUMUQIOURQUSL-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.85
Rot. Bonds2

About 1,3,3-trimethyl-2-[3-(1,4,6-trimethylpyrimidin-1-ium-2-yl)prop-2-enylidene]indole

1,3,3-trimethyl-2-[3-(1,4,6-trimethylpyrimidin-1-ium-2-yl)prop-2-enylidene]indole (PubChem CID 59079268) has the molecular formula C21H26N3+ and a molecular weight of 320.46 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[3-(1,4,6-trimethylpyrimidin-1-ium-2-yl)prop-2-enylidene]indole.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[3-(1,4,6-trimethylpyrimidin-1-ium-2-yl)prop-2-enylidene]indole
PubChem CID59079268
Molecular FormulaC21H26N3+
Molecular Weight320.46 g/mol
Exact Mass320.21
IUPAC Name1,3,3-trimethyl-2-[3-(1,4,6-trimethylpyrimidin-1-ium-2-yl)prop-2-enylidene]indole
SMILESCc1cc(C)[n+](C)c(C=CC=C2N(C)c3ccccc3C2(C)C)n1
InChIInChI=1S/C21H26N3/c1-15-14-16(2)23(5)20(22-15)13-9-12-19-21(3,4)17-10-7-8-11-18(17)24(19)6/h7-14H,1-6H3/q+1
InChIKeyNJUMUQIOURQUSL-UHFFFAOYSA-N
XLogP3.85
TPSA20.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
1,3-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium
CID 20594921
methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219
7-methyl-5-phenyl-3-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]thiadiazolo[3,4-a]pyrimidin-8-ium
CID 4829586
3,3,7-trimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]pyrrolo[2,3-b]pyridin-7-ium
CID 90145610
1-ethyl-6-methyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]quinolin-1-ium
CID 3446881
1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride
CID 73182634
3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium
CID 177431281
(E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one
CID 44669507
2,5-dimethyl-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazol-3-one
CID 54402595
dimethyl-[6-(1,3,3-trimethylindol-2-ylidene)hexa-2,4-dienylidene]azanium
CID 2770749
4-methyl-2-[(2Z)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135796357

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[3-(1,4,6-trimethylpyrimidin-1-ium-2-yl)prop-2-enylidene]indole?
The IUPAC name of 1,3,3-trimethyl-2-[3-(1,4,6-trimethylpyrimidin-1-ium-2-yl)prop-2-enylidene]indole (CID 59079268) is 1,3,3-trimethyl-2-[3-(1,4,6-trimethylpyrimidin-1-ium-2-yl)prop-2-enylidene]indole.
What is the SMILES notation for 1,3,3-trimethyl-2-[3-(1,4,6-trimethylpyrimidin-1-ium-2-yl)prop-2-enylidene]indole?
The canonical SMILES for 1,3,3-trimethyl-2-[3-(1,4,6-trimethylpyrimidin-1-ium-2-yl)prop-2-enylidene]indole is Cc1cc(C)[n+](C)c(C=CC=C2N(C)c3ccccc3C2(C)C)n1.
What is the InChIKey of 1,3,3-trimethyl-2-[3-(1,4,6-trimethylpyrimidin-1-ium-2-yl)prop-2-enylidene]indole?
The InChIKey is NJUMUQIOURQUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N3/c1-15-14-16(2)23(5)20(22-15)13-9-12-19-21(3,4)17-10-7-8-11-18(17)24(19)6/h7-14H,1-6H3/q+1.
What are the key properties of 1,3,3-trimethyl-2-[3-(1,4,6-trimethylpyrimidin-1-ium-2-yl)prop-2-enylidene]indole?
1,3,3-trimethyl-2-[3-(1,4,6-trimethylpyrimidin-1-ium-2-yl)prop-2-enylidene]indole has a molecular weight of 320.46 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[3-(1,4,6-trimethylpyrimidin-1-ium-2-yl)prop-2-enylidene]indole is sourced from PubChem (CID 59079268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).