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

C25H43NS — CID 134568405

IUPAC3-methyl-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine
SMILESC=CCC(C)C(=C)NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H43NS/c1-9-12-23(6)25(8)26-24(7)19-27-18-17-22(5)16-11-15-21(4)14-10-13-20(2)3/h9,13,15,17,23-24,26H,1,8,10-12,14,16,18-19H2,2-7H3/b21-15+,22-17+
InChIKeyKLFRONOAIIICQR-NDDVQLSCSA-N
MW389.69 g/mol
LogP7.84
Rot. Bonds15

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

3-methyl-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine (PubChem CID 134568405) has the molecular formula C25H43NS and a molecular weight of 389.69 g/mol. Its IUPAC name is 3-methyl-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-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]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine
PubChem CID134568405
Molecular FormulaC25H43NS
Molecular Weight389.69 g/mol
Exact Mass389.31
IUPAC Name3-methyl-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine
SMILESC=CCC(C)C(=C)NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H43NS/c1-9-12-23(6)25(8)26-24(7)19-27-18-17-22(5)16-11-15-21(4)14-10-13-20(2)3/h9,13,15,17,23-24,26H,1,8,10-12,14,16,18-19H2,2-7H3/b21-15+,22-17+
InChIKeyKLFRONOAIIICQR-NDDVQLSCSA-N
XLogP7.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.69
LogP ≤ 57.84
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'}

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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]sulfanylpropan-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]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine (CID 134568405) is 3-methyl-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-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]sulfanylpropan-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]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine is C=CCC(C)C(=C)NC(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]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine?
The InChIKey is KLFRONOAIIICQR-NDDVQLSCSA-N. The full InChI is InChI=1S/C25H43NS/c1-9-12-23(6)25(8)26-24(7)19-27-18-17-22(5)16-11-15-21(4)14-10-13-20(2)3/h9,13,15,17,23-24,26H,1,8,10-12,14,16,18-19H2,2-7H3/b21-15+,22-17+.
What are the key properties of 3-methyl-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine?
3-methyl-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine has a molecular weight of 389.69 g/mol, XLogP of 7.84, 15 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]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine is sourced from PubChem (CID 134568405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).