(3E)-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,3,5-trien-2-amine

C26H41NS — CID 134568442

IUPAC(3E)-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,3,5-trien-2-amine
SMILESC=C/C=C/C(=C)NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=C)C
InChIInChI=1S/C26H41NS/c1-9-10-17-25(8)27-26(22(4)5)20-28-19-18-24(7)16-12-15-23(6)14-11-13-21(2)3/h9-10,13,15,17-18,26-27H,1,4,8,11-12,14,16,19-20H2,2-3,5-7H3/b17-10+,23-15+,24-18+
InChIKeyGZELYQAFGVBSNH-ZITXSBDTSA-N
MW399.69 g/mol
LogP7.93
Rot. Bonds15

About (3E)-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,3,5-trien-2-amine

(3E)-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,3,5-trien-2-amine (PubChem CID 134568442) has the molecular formula C26H41NS and a molecular weight of 399.69 g/mol. Its IUPAC name is (3E)-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E)-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,3,5-trien-2-amine
PubChem CID134568442
Molecular FormulaC26H41NS
Molecular Weight399.69 g/mol
Exact Mass399.30
IUPAC Name(3E)-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,3,5-trien-2-amine
SMILESC=C/C=C/C(=C)NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=C)C
InChIInChI=1S/C26H41NS/c1-9-10-17-25(8)27-26(22(4)5)20-28-19-18-24(7)16-12-15-23(6)14-11-13-21(2)3/h9-10,13,15,17-18,26-27H,1,4,8,11-12,14,16,19-20H2,2-3,5-7H3/b17-10+,23-15+,24-18+
InChIKeyGZELYQAFGVBSNH-ZITXSBDTSA-N
XLogP7.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.69
LogP ≤ 57.93
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,3,5-trien-2-amine?
The IUPAC name of (3E)-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,3,5-trien-2-amine (CID 134568442) is (3E)-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3E)-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,3,5-trien-2-amine?
The canonical SMILES for (3E)-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,3,5-trien-2-amine is C=C/C=C/C(=C)NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=C)C.
What is the InChIKey of (3E)-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,3,5-trien-2-amine?
The InChIKey is GZELYQAFGVBSNH-ZITXSBDTSA-N. The full InChI is InChI=1S/C26H41NS/c1-9-10-17-25(8)27-26(22(4)5)20-28-19-18-24(7)16-12-15-23(6)14-11-13-21(2)3/h9-10,13,15,17-18,26-27H,1,4,8,11-12,14,16,19-20H2,2-3,5-7H3/b17-10+,23-15+,24-18+.
What are the key properties of (3E)-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,3,5-trien-2-amine?
(3E)-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,3,5-trien-2-amine has a molecular weight of 399.69 g/mol, XLogP of 7.93, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,3,5-trien-2-amine is sourced from PubChem (CID 134568442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).