N-(4-aminobutyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide

C26H40N2OS — CID 73056177

IUPACN-(4-aminobutyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)NCCCCN
InChIInChI=1S/C26H40N2OS/c1-21(2)11-9-12-22(3)13-10-14-23(4)17-20-30-25-16-6-5-15-24(25)26(29)28-19-8-7-18-27/h5-6,11,13,15-17H,7-10,12,14,18-20,27H2,1-4H3,(H,28,29)/b22-13+,23-17+
InChIKeyLACNTPHPFVABJE-FQLUOEGPSA-N
MW428.69 g/mol
LogP6.67
Rot. Bonds14

About N-(4-aminobutyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide

N-(4-aminobutyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide (PubChem CID 73056177) has the molecular formula C26H40N2OS and a molecular weight of 428.69 g/mol. Its IUPAC name is N-(4-aminobutyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide
PubChem CID73056177
Molecular FormulaC26H40N2OS
Molecular Weight428.69 g/mol
Exact Mass428.29
IUPAC NameN-(4-aminobutyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)NCCCCN
InChIInChI=1S/C26H40N2OS/c1-21(2)11-9-12-22(3)13-10-14-23(4)17-20-30-25-16-6-5-15-24(25)26(29)28-19-8-7-18-27/h5-6,11,13,15-17H,7-10,12,14,18-20,27H2,1-4H3,(H,28,29)/b22-13+,23-17+
InChIKeyLACNTPHPFVABJE-FQLUOEGPSA-N
XLogP6.67
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-aminobutyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide with MolForge

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Related Compounds

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4-methyl-N-[2-(2-thienyl)ethyl]benzamide
CID 1511023
N-Methyl-4-(methylthio)benzamide
CID 4518228
N-[5-(hydroxyamino)-5-oxopentyl]-2-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide
CID 168298515
N-(2-methylbenzyl)-2-(methylthio)benzamide
CID 2223490
N-benzyl-5-ethyl-4-methylthiophene-2-carboxamide
CID 2545956
(2-Methylsulfanylphenyl)-piperidin-1-ylmethanone
CID 2962943
2-fluoro-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
CID 2985265
4-cyano-N-(3-phenylsulfanylpropyl)benzamide
CID 4792267

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide?
The IUPAC name of N-(4-aminobutyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide (CID 73056177) is N-(4-aminobutyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide.
What is the SMILES notation for N-(4-aminobutyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide?
The canonical SMILES for N-(4-aminobutyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)NCCCCN.
What is the InChIKey of N-(4-aminobutyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide?
The InChIKey is LACNTPHPFVABJE-FQLUOEGPSA-N. The full InChI is InChI=1S/C26H40N2OS/c1-21(2)11-9-12-22(3)13-10-14-23(4)17-20-30-25-16-6-5-15-24(25)26(29)28-19-8-7-18-27/h5-6,11,13,15-17H,7-10,12,14,18-20,27H2,1-4H3,(H,28,29)/b22-13+,23-17+.
What are the key properties of N-(4-aminobutyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide?
N-(4-aminobutyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide has a molecular weight of 428.69 g/mol, XLogP of 6.67, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide is sourced from PubChem (CID 73056177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).