N-[(1E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]pentadecan-1-amine

C26H46N2S — CID 58720245

IUPACN-[(1E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]pentadecan-1-amine
SMILESC=CCC(NCCCCCCCCCCCCCCC)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C26H46N2S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-27-26(19-6-2)23(3)21-25-22-29-24(4)28-25/h6,21-22,26-27H,2,5,7-20H2,1,3-4H3/b23-21+
InChIKeyVQDGRWSVHYPEMN-XTQSDGFTSA-N
MW418.74 g/mol
LogP8.48
Rot. Bonds19

About N-[(1E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]pentadecan-1-amine

N-[(1E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]pentadecan-1-amine (PubChem CID 58720245) has the molecular formula C26H46N2S and a molecular weight of 418.74 g/mol. Its IUPAC name is N-[(1E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]pentadecan-1-amine.

Molecular Properties

Compound NameN-[(1E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]pentadecan-1-amine
PubChem CID58720245
Molecular FormulaC26H46N2S
Molecular Weight418.74 g/mol
Exact Mass418.34
IUPAC NameN-[(1E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]pentadecan-1-amine
SMILESC=CCC(NCCCCCCCCCCCCCCC)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C26H46N2S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-27-26(19-6-2)23(3)21-25-22-29-24(4)28-25/h6,21-22,26-27H,2,5,7-20H2,1,3-4H3/b23-21+
InChIKeyVQDGRWSVHYPEMN-XTQSDGFTSA-N
XLogP8.48
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.74
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]pentadecan-1-amine?
The IUPAC name of N-[(1E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]pentadecan-1-amine (CID 58720245) is N-[(1E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]pentadecan-1-amine.
What is the SMILES notation for N-[(1E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]pentadecan-1-amine?
The canonical SMILES for N-[(1E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]pentadecan-1-amine is C=CCC(NCCCCCCCCCCCCCCC)/C(C)=C/c1csc(C)n1.
What is the InChIKey of N-[(1E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]pentadecan-1-amine?
The InChIKey is VQDGRWSVHYPEMN-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H46N2S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-27-26(19-6-2)23(3)21-25-22-29-24(4)28-25/h6,21-22,26-27H,2,5,7-20H2,1,3-4H3/b23-21+.
What are the key properties of N-[(1E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]pentadecan-1-amine?
N-[(1E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]pentadecan-1-amine has a molecular weight of 418.74 g/mol, XLogP of 8.48, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]pentadecan-1-amine is sourced from PubChem (CID 58720245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).