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

C26H43NS — CID 146358981

IUPAC3-methyl-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine
SMILESC=CCC(C)C(=C)NC(C=C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H43NS/c1-9-13-24(7)25(8)27-26(10-2)20-28-19-18-23(6)17-12-16-22(5)15-11-14-21(3)4/h9-10,14,16,18,24,26-27H,1-2,8,11-13,15,17,19-20H2,3-7H3/b22-16+,23-18+
InChIKeyYHIGMNDXOMYFLN-NERIYXGDSA-N
MW401.70 g/mol
LogP8.01
Rot. Bonds16

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

3-methyl-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine (PubChem CID 146358981) has the molecular formula C26H43NS and a molecular weight of 401.70 g/mol. Its IUPAC name is 3-methyl-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine.

Molecular Properties

Compound Name3-methyl-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine
PubChem CID146358981
Molecular FormulaC26H43NS
Molecular Weight401.70 g/mol
Exact Mass401.31
IUPAC Name3-methyl-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine
SMILESC=CCC(C)C(=C)NC(C=C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H43NS/c1-9-13-24(7)25(8)27-26(10-2)20-28-19-18-23(6)17-12-16-22(5)15-11-14-21(3)4/h9-10,14,16,18,24,26-27H,1-2,8,11-13,15,17,19-20H2,3-7H3/b22-16+,23-18+
InChIKeyYHIGMNDXOMYFLN-NERIYXGDSA-N
XLogP8.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.70
LogP ≤ 58.01
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'}

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine?
The IUPAC name of 3-methyl-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine (CID 146358981) is 3-methyl-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine.
What is the SMILES notation for 3-methyl-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine?
The canonical SMILES for 3-methyl-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine is C=CCC(C)C(=C)NC(C=C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 3-methyl-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine?
The InChIKey is YHIGMNDXOMYFLN-NERIYXGDSA-N. The full InChI is InChI=1S/C26H43NS/c1-9-13-24(7)25(8)27-26(10-2)20-28-19-18-23(6)17-12-16-22(5)15-11-14-21(3)4/h9-10,14,16,18,24,26-27H,1-2,8,11-13,15,17,19-20H2,3-7H3/b22-16+,23-18+.
What are the key properties of 3-methyl-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine?
3-methyl-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine has a molecular weight of 401.70 g/mol, XLogP of 8.01, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine is sourced from PubChem (CID 146358981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).