7-methyl-5-phenyl-3-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]thiadiazolo[3,4-a]pyrimidin-8-ium

C26H25N4S+ — CID 4829586

IUPAC7-methyl-5-phenyl-3-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]thiadiazolo[3,4-a]pyrimidin-8-ium
SMILESCc1cc(-c2ccccc2)nc2c(C=CC=C3N(C)c4ccccc4C3(C)C)sn[n+]12
InChIInChI=1S/C26H25N4S/c1-18-17-21(19-11-6-5-7-12-19)27-25-23(31-28-30(18)25)15-10-16-24-26(2,3)20-13-8-9-14-22(20)29(24)4/h5-17H,1-4H3/q+1
InChIKeyBSOHCWLKKDKHKE-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.58
Rot. Bonds3

About 7-methyl-5-phenyl-3-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]thiadiazolo[3,4-a]pyrimidin-8-ium

7-methyl-5-phenyl-3-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]thiadiazolo[3,4-a]pyrimidin-8-ium (PubChem CID 4829586) has the molecular formula C26H25N4S+ and a molecular weight of 425.58 g/mol. Its IUPAC name is 7-methyl-5-phenyl-3-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]thiadiazolo[3,4-a]pyrimidin-8-ium.

Molecular Properties

Compound Name7-methyl-5-phenyl-3-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]thiadiazolo[3,4-a]pyrimidin-8-ium
PubChem CID4829586
Molecular FormulaC26H25N4S+
Molecular Weight425.58 g/mol
Exact Mass425.18
IUPAC Name7-methyl-5-phenyl-3-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]thiadiazolo[3,4-a]pyrimidin-8-ium
SMILESCc1cc(-c2ccccc2)nc2c(C=CC=C3N(C)c4ccccc4C3(C)C)sn[n+]12
InChIInChI=1S/C26H25N4S/c1-18-17-21(19-11-6-5-7-12-19)27-25-23(31-28-30(18)25)15-10-16-24-26(2,3)20-13-8-9-14-22(20)29(24)4/h5-17H,1-4H3/q+1
InChIKeyBSOHCWLKKDKHKE-UHFFFAOYSA-N
XLogP5.58
TPSA33.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,3-trimethyl-2-[3-(1,4,6-trimethylpyrimidin-1-ium-2-yl)prop-2-enylidene]indole
CID 59079268
3-methyl-2-[(3E)-1-(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
CID 75466483
3-ethyl-5-methyl-4-phenyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-thiazol-3-ium
CID 4158080
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
(E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one
CID 44669507
bis(4-methylphenyl)-bis(4-phenylphenyl)boranuide;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
CID 10010821
methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219
1-ethyl-6-methyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]quinolin-1-ium
CID 3446881
3-ethyl-5,6-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium
CID 6997894
1,3-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium
CID 20594921
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
dimethyl-[6-(1,3,3-trimethylindol-2-ylidene)hexa-2,4-dienylidene]azanium
CID 2770749

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-phenyl-3-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]thiadiazolo[3,4-a]pyrimidin-8-ium?
The IUPAC name of 7-methyl-5-phenyl-3-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]thiadiazolo[3,4-a]pyrimidin-8-ium (CID 4829586) is 7-methyl-5-phenyl-3-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]thiadiazolo[3,4-a]pyrimidin-8-ium.
What is the SMILES notation for 7-methyl-5-phenyl-3-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]thiadiazolo[3,4-a]pyrimidin-8-ium?
The canonical SMILES for 7-methyl-5-phenyl-3-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]thiadiazolo[3,4-a]pyrimidin-8-ium is Cc1cc(-c2ccccc2)nc2c(C=CC=C3N(C)c4ccccc4C3(C)C)sn[n+]12.
What is the InChIKey of 7-methyl-5-phenyl-3-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]thiadiazolo[3,4-a]pyrimidin-8-ium?
The InChIKey is BSOHCWLKKDKHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N4S/c1-18-17-21(19-11-6-5-7-12-19)27-25-23(31-28-30(18)25)15-10-16-24-26(2,3)20-13-8-9-14-22(20)29(24)4/h5-17H,1-4H3/q+1.
What are the key properties of 7-methyl-5-phenyl-3-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]thiadiazolo[3,4-a]pyrimidin-8-ium?
7-methyl-5-phenyl-3-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]thiadiazolo[3,4-a]pyrimidin-8-ium has a molecular weight of 425.58 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-phenyl-3-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]thiadiazolo[3,4-a]pyrimidin-8-ium is sourced from PubChem (CID 4829586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).