4-(4-cyclopentyl-1-methylnaphthalen-2-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium

C34H40N5S+ — CID 166054921

IUPAC4-(4-cyclopentyl-1-methylnaphthalen-2-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium
SMILESCc1c(-c2c3scc(-c4nc(C(C)(C)C)nc(C(C)(C)C)n4)c3nc[n+]2C)cc(C2CCCC2)c2ccccc12
InChIInChI=1S/C34H40N5S/c1-20-22-15-11-12-16-23(22)25(21-13-9-10-14-21)17-24(20)28-29-27(35-19-39(28)8)26(18-40-29)30-36-31(33(2,3)4)38-32(37-30)34(5,6)7/h11-12,15-19,21H,9-10,13-14H2,1-8H3/q+1
InChIKeyPNVBHPJKRCAIFM-UHFFFAOYSA-N
MW550.80 g/mol
LogP8.35
Rot. Bonds3

About 4-(4-cyclopentyl-1-methylnaphthalen-2-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium

4-(4-cyclopentyl-1-methylnaphthalen-2-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium (PubChem CID 166054921) has the molecular formula C34H40N5S+ and a molecular weight of 550.80 g/mol. Its IUPAC name is 4-(4-cyclopentyl-1-methylnaphthalen-2-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium.

Molecular Properties

Compound Name4-(4-cyclopentyl-1-methylnaphthalen-2-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium
PubChem CID166054921
Molecular FormulaC34H40N5S+
Molecular Weight550.80 g/mol
Exact Mass550.30
IUPAC Name4-(4-cyclopentyl-1-methylnaphthalen-2-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium
SMILESCc1c(-c2c3scc(-c4nc(C(C)(C)C)nc(C(C)(C)C)n4)c3nc[n+]2C)cc(C2CCCC2)c2ccccc12
InChIInChI=1S/C34H40N5S/c1-20-22-15-11-12-16-23(22)25(21-13-9-10-14-21)17-24(20)28-29-27(35-19-39(28)8)26(18-40-29)30-36-31(33(2,3)4)38-32(37-30)34(5,6)7/h11-12,15-19,21H,9-10,13-14H2,1-8H3/q+1
InChIKeyPNVBHPJKRCAIFM-UHFFFAOYSA-N
XLogP8.35
TPSA55.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.80
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-cyclopentyl-1-methylnaphthalen-2-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium with MolForge

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Related Compounds

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4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium
CID 159015903
16-cyclopentyl-3,24-dimethyl-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
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6-tert-butyl-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
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2-tert-butyl-4-chloro-6-(2-cyclobutylphenyl)pyrimidine
CID 114606804
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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopentyl-1-methylnaphthalen-2-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium?
The IUPAC name of 4-(4-cyclopentyl-1-methylnaphthalen-2-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium (CID 166054921) is 4-(4-cyclopentyl-1-methylnaphthalen-2-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium.
What is the SMILES notation for 4-(4-cyclopentyl-1-methylnaphthalen-2-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium?
The canonical SMILES for 4-(4-cyclopentyl-1-methylnaphthalen-2-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium is Cc1c(-c2c3scc(-c4nc(C(C)(C)C)nc(C(C)(C)C)n4)c3nc[n+]2C)cc(C2CCCC2)c2ccccc12.
What is the InChIKey of 4-(4-cyclopentyl-1-methylnaphthalen-2-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium?
The InChIKey is PNVBHPJKRCAIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N5S/c1-20-22-15-11-12-16-23(22)25(21-13-9-10-14-21)17-24(20)28-29-27(35-19-39(28)8)26(18-40-29)30-36-31(33(2,3)4)38-32(37-30)34(5,6)7/h11-12,15-19,21H,9-10,13-14H2,1-8H3/q+1.
What are the key properties of 4-(4-cyclopentyl-1-methylnaphthalen-2-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium?
4-(4-cyclopentyl-1-methylnaphthalen-2-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium has a molecular weight of 550.80 g/mol, XLogP of 8.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopentyl-1-methylnaphthalen-2-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium is sourced from PubChem (CID 166054921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).