N-methyl-2-(3,4,4,9,10-pentamethylundeca-2,8-dienylsulfanyl)ethanamine

C19H37NS — CID 123866840

IUPACN-methyl-2-(3,4,4,9,10-pentamethylundeca-2,8-dienylsulfanyl)ethanamine
SMILESCNCCSCC=C(C)C(C)(C)CCCC=C(C)C(C)C
InChIInChI=1S/C19H37NS/c1-16(2)17(3)10-8-9-12-19(5,6)18(4)11-14-21-15-13-20-7/h10-11,16,20H,8-9,12-15H2,1-7H3
InChIKeyDLIOQCDOMGVCOC-UHFFFAOYSA-N
MW311.58 g/mol
LogP5.68
Rot. Bonds11

About N-methyl-2-(3,4,4,9,10-pentamethylundeca-2,8-dienylsulfanyl)ethanamine

N-methyl-2-(3,4,4,9,10-pentamethylundeca-2,8-dienylsulfanyl)ethanamine (PubChem CID 123866840) has the molecular formula C19H37NS and a molecular weight of 311.58 g/mol. Its IUPAC name is N-methyl-2-(3,4,4,9,10-pentamethylundeca-2,8-dienylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-methyl-2-(3,4,4,9,10-pentamethylundeca-2,8-dienylsulfanyl)ethanamine
PubChem CID123866840
Molecular FormulaC19H37NS
Molecular Weight311.58 g/mol
Exact Mass311.26
IUPAC NameN-methyl-2-(3,4,4,9,10-pentamethylundeca-2,8-dienylsulfanyl)ethanamine
SMILESCNCCSCC=C(C)C(C)(C)CCCC=C(C)C(C)C
InChIInChI=1S/C19H37NS/c1-16(2)17(3)10-8-9-12-19(5,6)18(4)11-14-21-15-13-20-7/h10-11,16,20H,8-9,12-15H2,1-7H3
InChIKeyDLIOQCDOMGVCOC-UHFFFAOYSA-N
XLogP5.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.58
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethanamine
CID 19802885
2-(3,7,11,15-Tetramethyl-2-hexadecaen-1-ylthio)ethylamine
CID 73654277
N-[2-(2,6-dimethyl-4-propylcyclohex-3-en-1-yl)sulfanylethyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 123631164
2-[(3E)-5-(2,2-dimethylpropyl)-7-methylocta-3,7-dienyl]sulfanyl-4-methylpent-1-en-3-amine
CID 155417462
Thiomorpholine;1,4,4-trimethylcyclohexene
CID 160306362
(E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine
CID 10731553
2-[(E)-11-butan-2-yl-12,15,16-trimethyl-8-propylheptadec-3-en-7-yl]sulfanyl-N-methylethanamine
CID 163268412

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3,4,4,9,10-pentamethylundeca-2,8-dienylsulfanyl)ethanamine?
The IUPAC name of N-methyl-2-(3,4,4,9,10-pentamethylundeca-2,8-dienylsulfanyl)ethanamine (CID 123866840) is N-methyl-2-(3,4,4,9,10-pentamethylundeca-2,8-dienylsulfanyl)ethanamine.
What is the SMILES notation for N-methyl-2-(3,4,4,9,10-pentamethylundeca-2,8-dienylsulfanyl)ethanamine?
The canonical SMILES for N-methyl-2-(3,4,4,9,10-pentamethylundeca-2,8-dienylsulfanyl)ethanamine is CNCCSCC=C(C)C(C)(C)CCCC=C(C)C(C)C.
What is the InChIKey of N-methyl-2-(3,4,4,9,10-pentamethylundeca-2,8-dienylsulfanyl)ethanamine?
The InChIKey is DLIOQCDOMGVCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NS/c1-16(2)17(3)10-8-9-12-19(5,6)18(4)11-14-21-15-13-20-7/h10-11,16,20H,8-9,12-15H2,1-7H3.
What are the key properties of N-methyl-2-(3,4,4,9,10-pentamethylundeca-2,8-dienylsulfanyl)ethanamine?
N-methyl-2-(3,4,4,9,10-pentamethylundeca-2,8-dienylsulfanyl)ethanamine has a molecular weight of 311.58 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3,4,4,9,10-pentamethylundeca-2,8-dienylsulfanyl)ethanamine is sourced from PubChem (CID 123866840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).