2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carbaldehyde

C29H46N2OS — CID 90207933

IUPAC2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carbaldehyde
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1nc(-c2c(C)cc(C)cc2C)c(C=O)s1
InChIInChI=1S/C29H46N2OS/c1-8-12-14-24(10-3)18-31(19-25(11-4)15-13-9-2)29-30-28(26(20-32)33-29)27-22(6)16-21(5)17-23(27)7/h16-17,20,24-25H,8-15,18-19H2,1-7H3
InChIKeyMMMZUQIRXCFADU-UHFFFAOYSA-N
MW470.77 g/mol
LogP8.79
Rot. Bonds15

About 2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carbaldehyde

2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carbaldehyde (PubChem CID 90207933) has the molecular formula C29H46N2OS and a molecular weight of 470.77 g/mol. Its IUPAC name is 2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carbaldehyde
PubChem CID90207933
Molecular FormulaC29H46N2OS
Molecular Weight470.77 g/mol
Exact Mass470.33
IUPAC Name2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carbaldehyde
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1nc(-c2c(C)cc(C)cc2C)c(C=O)s1
InChIInChI=1S/C29H46N2OS/c1-8-12-14-24(10-3)18-31(19-25(11-4)15-13-9-2)29-30-28(26(20-32)33-29)27-22(6)16-21(5)17-23(27)7/h16-17,20,24-25H,8-15,18-19H2,1-7H3
InChIKeyMMMZUQIRXCFADU-UHFFFAOYSA-N
XLogP8.79
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.77
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carbaldehyde (CID 90207933) is 2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carbaldehyde is CCCCC(CC)CN(CC(CC)CCCC)c1nc(-c2c(C)cc(C)cc2C)c(C=O)s1.
What is the InChIKey of 2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is MMMZUQIRXCFADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2OS/c1-8-12-14-24(10-3)18-31(19-25(11-4)15-13-9-2)29-30-28(26(20-32)33-29)27-22(6)16-21(5)17-23(27)7/h16-17,20,24-25H,8-15,18-19H2,1-7H3.
What are the key properties of 2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carbaldehyde?
2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 470.77 g/mol, XLogP of 8.79, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 90207933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).