3-butyl-4-methylidene-8-[(3E)-2-methylpenta-1,3-dien-3-yl]sulfanylnon-8-en-1-amine

C20H35NS — CID 130458750

IUPAC3-butyl-4-methylidene-8-[(3E)-2-methylpenta-1,3-dien-3-yl]sulfanylnon-8-en-1-amine
SMILESC=C(CCCC(=C)C(CCN)CCCC)S/C(=C/C)C(=C)C
InChIInChI=1S/C20H35NS/c1-7-9-13-19(14-15-21)17(5)11-10-12-18(6)22-20(8-2)16(3)4/h8,19H,3,5-7,9-15,21H2,1-2,4H3/b20-8+
InChIKeyJXYLYPFYEPDEGY-DNTJNYDQSA-N
MW321.57 g/mol
LogP6.59
Rot. Bonds13

About 3-butyl-4-methylidene-8-[(3E)-2-methylpenta-1,3-dien-3-yl]sulfanylnon-8-en-1-amine

3-butyl-4-methylidene-8-[(3E)-2-methylpenta-1,3-dien-3-yl]sulfanylnon-8-en-1-amine (PubChem CID 130458750) has the molecular formula C20H35NS and a molecular weight of 321.57 g/mol. Its IUPAC name is 3-butyl-4-methylidene-8-[(3E)-2-methylpenta-1,3-dien-3-yl]sulfanylnon-8-en-1-amine.

Molecular Properties

Compound Name3-butyl-4-methylidene-8-[(3E)-2-methylpenta-1,3-dien-3-yl]sulfanylnon-8-en-1-amine
PubChem CID130458750
Molecular FormulaC20H35NS
Molecular Weight321.57 g/mol
Exact Mass321.25
IUPAC Name3-butyl-4-methylidene-8-[(3E)-2-methylpenta-1,3-dien-3-yl]sulfanylnon-8-en-1-amine
SMILESC=C(CCCC(=C)C(CCN)CCCC)S/C(=C/C)C(=C)C
InChIInChI=1S/C20H35NS/c1-7-9-13-19(14-15-21)17(5)11-10-12-18(6)22-20(8-2)16(3)4/h8,19H,3,5-7,9-15,21H2,1-2,4H3/b20-8+
InChIKeyJXYLYPFYEPDEGY-DNTJNYDQSA-N
XLogP6.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.57
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-methylidene-8-[(3E)-2-methylpenta-1,3-dien-3-yl]sulfanylnon-8-en-1-amine?
The IUPAC name of 3-butyl-4-methylidene-8-[(3E)-2-methylpenta-1,3-dien-3-yl]sulfanylnon-8-en-1-amine (CID 130458750) is 3-butyl-4-methylidene-8-[(3E)-2-methylpenta-1,3-dien-3-yl]sulfanylnon-8-en-1-amine.
What is the SMILES notation for 3-butyl-4-methylidene-8-[(3E)-2-methylpenta-1,3-dien-3-yl]sulfanylnon-8-en-1-amine?
The canonical SMILES for 3-butyl-4-methylidene-8-[(3E)-2-methylpenta-1,3-dien-3-yl]sulfanylnon-8-en-1-amine is C=C(CCCC(=C)C(CCN)CCCC)S/C(=C/C)C(=C)C.
What is the InChIKey of 3-butyl-4-methylidene-8-[(3E)-2-methylpenta-1,3-dien-3-yl]sulfanylnon-8-en-1-amine?
The InChIKey is JXYLYPFYEPDEGY-DNTJNYDQSA-N. The full InChI is InChI=1S/C20H35NS/c1-7-9-13-19(14-15-21)17(5)11-10-12-18(6)22-20(8-2)16(3)4/h8,19H,3,5-7,9-15,21H2,1-2,4H3/b20-8+.
What are the key properties of 3-butyl-4-methylidene-8-[(3E)-2-methylpenta-1,3-dien-3-yl]sulfanylnon-8-en-1-amine?
3-butyl-4-methylidene-8-[(3E)-2-methylpenta-1,3-dien-3-yl]sulfanylnon-8-en-1-amine has a molecular weight of 321.57 g/mol, XLogP of 6.59, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-methylidene-8-[(3E)-2-methylpenta-1,3-dien-3-yl]sulfanylnon-8-en-1-amine is sourced from PubChem (CID 130458750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).