N-ethenyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine

C20H35NS — CID 138494506

IUPACN-ethenyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine
SMILESC=CNC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C20H35NS/c1-7-21-20(6)16-22-15-14-19(5)13-9-12-18(4)11-8-10-17(2)3/h7,10,12,14,20-21H,1,8-9,11,13,15-16H2,2-6H3/b18-12+,19-14+
InChIKeyHSWGXDZEMROEFF-IJNKXORISA-N
MW321.57 g/mol
LogP6.26
Rot. Bonds12

About N-ethenyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine

N-ethenyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine (PubChem CID 138494506) has the molecular formula C20H35NS and a molecular weight of 321.57 g/mol. Its IUPAC name is N-ethenyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine.

Molecular Properties

Compound NameN-ethenyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine
PubChem CID138494506
Molecular FormulaC20H35NS
Molecular Weight321.57 g/mol
Exact Mass321.25
IUPAC NameN-ethenyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine
SMILESC=CNC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C20H35NS/c1-7-21-20(6)16-22-15-14-19(5)13-9-12-18(4)11-8-10-17(2)3/h7,10,12,14,20-21H,1,8-9,11,13,15-16H2,2-6H3/b18-12+,19-14+
InChIKeyHSWGXDZEMROEFF-IJNKXORISA-N
XLogP6.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.57
LogP ≤ 56.26
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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Frequently Asked Questions

What is the IUPAC name of N-ethenyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine?
The IUPAC name of N-ethenyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine (CID 138494506) is N-ethenyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine.
What is the SMILES notation for N-ethenyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine?
The canonical SMILES for N-ethenyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine is C=CNC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of N-ethenyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine?
The InChIKey is HSWGXDZEMROEFF-IJNKXORISA-N. The full InChI is InChI=1S/C20H35NS/c1-7-21-20(6)16-22-15-14-19(5)13-9-12-18(4)11-8-10-17(2)3/h7,10,12,14,20-21H,1,8-9,11,13,15-16H2,2-6H3/b18-12+,19-14+.
What are the key properties of N-ethenyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine?
N-ethenyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine has a molecular weight of 321.57 g/mol, XLogP of 6.26, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine is sourced from PubChem (CID 138494506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).