N-[1-[(1E,4Z,6Z)-2,6-dimethyl-3-methylideneocta-1,4,6-trienyl]sulfanylethenyl]propan-1-amine

C16H25NS — CID 142846207

IUPACN-[1-[(1E,4Z,6Z)-2,6-dimethyl-3-methylideneocta-1,4,6-trienyl]sulfanylethenyl]propan-1-amine
SMILESC=C(NCCC)S/C=C(\C)C(=C)/C=C\C(C)=C/C
InChIInChI=1S/C16H25NS/c1-7-11-17-16(6)18-12-15(5)14(4)10-9-13(3)8-2/h8-10,12,17H,4,6-7,11H2,1-3,5H3/b10-9-,13-8-,15-12+
InChIKeyJYMFFRAPYSVVIH-QLACHGFKSA-N
MW263.45 g/mol
LogP5.17
Rot. Bonds8

About N-[1-[(1E,4Z,6Z)-2,6-dimethyl-3-methylideneocta-1,4,6-trienyl]sulfanylethenyl]propan-1-amine

N-[1-[(1E,4Z,6Z)-2,6-dimethyl-3-methylideneocta-1,4,6-trienyl]sulfanylethenyl]propan-1-amine (PubChem CID 142846207) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is N-[1-[(1E,4Z,6Z)-2,6-dimethyl-3-methylideneocta-1,4,6-trienyl]sulfanylethenyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[(1E,4Z,6Z)-2,6-dimethyl-3-methylideneocta-1,4,6-trienyl]sulfanylethenyl]propan-1-amine
PubChem CID142846207
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC NameN-[1-[(1E,4Z,6Z)-2,6-dimethyl-3-methylideneocta-1,4,6-trienyl]sulfanylethenyl]propan-1-amine
SMILESC=C(NCCC)S/C=C(\C)C(=C)/C=C\C(C)=C/C
InChIInChI=1S/C16H25NS/c1-7-11-17-16(6)18-12-15(5)14(4)10-9-13(3)8-2/h8-10,12,17H,4,6-7,11H2,1-3,5H3/b10-9-,13-8-,15-12+
InChIKeyJYMFFRAPYSVVIH-QLACHGFKSA-N
XLogP5.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.45
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1E,4Z,6Z)-2,6-dimethyl-3-methylideneocta-1,4,6-trienyl]sulfanylethenyl]propan-1-amine?
The IUPAC name of N-[1-[(1E,4Z,6Z)-2,6-dimethyl-3-methylideneocta-1,4,6-trienyl]sulfanylethenyl]propan-1-amine (CID 142846207) is N-[1-[(1E,4Z,6Z)-2,6-dimethyl-3-methylideneocta-1,4,6-trienyl]sulfanylethenyl]propan-1-amine.
What is the SMILES notation for N-[1-[(1E,4Z,6Z)-2,6-dimethyl-3-methylideneocta-1,4,6-trienyl]sulfanylethenyl]propan-1-amine?
The canonical SMILES for N-[1-[(1E,4Z,6Z)-2,6-dimethyl-3-methylideneocta-1,4,6-trienyl]sulfanylethenyl]propan-1-amine is C=C(NCCC)S/C=C(\C)C(=C)/C=C\C(C)=C/C.
What is the InChIKey of N-[1-[(1E,4Z,6Z)-2,6-dimethyl-3-methylideneocta-1,4,6-trienyl]sulfanylethenyl]propan-1-amine?
The InChIKey is JYMFFRAPYSVVIH-QLACHGFKSA-N. The full InChI is InChI=1S/C16H25NS/c1-7-11-17-16(6)18-12-15(5)14(4)10-9-13(3)8-2/h8-10,12,17H,4,6-7,11H2,1-3,5H3/b10-9-,13-8-,15-12+.
What are the key properties of N-[1-[(1E,4Z,6Z)-2,6-dimethyl-3-methylideneocta-1,4,6-trienyl]sulfanylethenyl]propan-1-amine?
N-[1-[(1E,4Z,6Z)-2,6-dimethyl-3-methylideneocta-1,4,6-trienyl]sulfanylethenyl]propan-1-amine has a molecular weight of 263.45 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1E,4Z,6Z)-2,6-dimethyl-3-methylideneocta-1,4,6-trienyl]sulfanylethenyl]propan-1-amine is sourced from PubChem (CID 142846207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).