(3E)-4-[2-[(4Z)-4-ethenyl-2-ethylhepta-4,6-dienyl]sulfanylethyl]hexa-1,3,5-trien-3-amine

C19H29NS — CID 134388331

IUPAC(3E)-4-[2-[(4Z)-4-ethenyl-2-ethylhepta-4,6-dienyl]sulfanylethyl]hexa-1,3,5-trien-3-amine
SMILESC=C/C=C(\C=C)CC(CC)CSCC/C(C=C)=C(\N)C=C
InChIInChI=1S/C19H29NS/c1-6-11-16(7-2)14-17(8-3)15-21-13-12-18(9-4)19(20)10-5/h6-7,9-11,17H,1-2,4-5,8,12-15,20H2,3H3/b16-11+,19-18-
InChIKeyPJVKZTPRYRQAMP-BDYZYUDZSA-N
MW303.52 g/mol
LogP5.41
Rot. Bonds12

About (3E)-4-[2-[(4Z)-4-ethenyl-2-ethylhepta-4,6-dienyl]sulfanylethyl]hexa-1,3,5-trien-3-amine

(3E)-4-[2-[(4Z)-4-ethenyl-2-ethylhepta-4,6-dienyl]sulfanylethyl]hexa-1,3,5-trien-3-amine (PubChem CID 134388331) has the molecular formula C19H29NS and a molecular weight of 303.52 g/mol. Its IUPAC name is (3E)-4-[2-[(4Z)-4-ethenyl-2-ethylhepta-4,6-dienyl]sulfanylethyl]hexa-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E)-4-[2-[(4Z)-4-ethenyl-2-ethylhepta-4,6-dienyl]sulfanylethyl]hexa-1,3,5-trien-3-amine
PubChem CID134388331
Molecular FormulaC19H29NS
Molecular Weight303.52 g/mol
Exact Mass303.20
IUPAC Name(3E)-4-[2-[(4Z)-4-ethenyl-2-ethylhepta-4,6-dienyl]sulfanylethyl]hexa-1,3,5-trien-3-amine
SMILESC=C/C=C(\C=C)CC(CC)CSCC/C(C=C)=C(\N)C=C
InChIInChI=1S/C19H29NS/c1-6-11-16(7-2)14-17(8-3)15-21-13-12-18(9-4)19(20)10-5/h6-7,9-11,17H,1-2,4-5,8,12-15,20H2,3H3/b16-11+,19-18-
InChIKeyPJVKZTPRYRQAMP-BDYZYUDZSA-N
XLogP5.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.52
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-[2-[(4Z)-4-ethenyl-2-ethylhepta-4,6-dienyl]sulfanylethyl]hexa-1,3,5-trien-3-amine?
The IUPAC name of (3E)-4-[2-[(4Z)-4-ethenyl-2-ethylhepta-4,6-dienyl]sulfanylethyl]hexa-1,3,5-trien-3-amine (CID 134388331) is (3E)-4-[2-[(4Z)-4-ethenyl-2-ethylhepta-4,6-dienyl]sulfanylethyl]hexa-1,3,5-trien-3-amine.
What is the SMILES notation for (3E)-4-[2-[(4Z)-4-ethenyl-2-ethylhepta-4,6-dienyl]sulfanylethyl]hexa-1,3,5-trien-3-amine?
The canonical SMILES for (3E)-4-[2-[(4Z)-4-ethenyl-2-ethylhepta-4,6-dienyl]sulfanylethyl]hexa-1,3,5-trien-3-amine is C=C/C=C(\C=C)CC(CC)CSCC/C(C=C)=C(\N)C=C.
What is the InChIKey of (3E)-4-[2-[(4Z)-4-ethenyl-2-ethylhepta-4,6-dienyl]sulfanylethyl]hexa-1,3,5-trien-3-amine?
The InChIKey is PJVKZTPRYRQAMP-BDYZYUDZSA-N. The full InChI is InChI=1S/C19H29NS/c1-6-11-16(7-2)14-17(8-3)15-21-13-12-18(9-4)19(20)10-5/h6-7,9-11,17H,1-2,4-5,8,12-15,20H2,3H3/b16-11+,19-18-.
What are the key properties of (3E)-4-[2-[(4Z)-4-ethenyl-2-ethylhepta-4,6-dienyl]sulfanylethyl]hexa-1,3,5-trien-3-amine?
(3E)-4-[2-[(4Z)-4-ethenyl-2-ethylhepta-4,6-dienyl]sulfanylethyl]hexa-1,3,5-trien-3-amine has a molecular weight of 303.52 g/mol, XLogP of 5.41, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-[2-[(4Z)-4-ethenyl-2-ethylhepta-4,6-dienyl]sulfanylethyl]hexa-1,3,5-trien-3-amine is sourced from PubChem (CID 134388331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).