acetylene;3-methyl-N-(3-methylbut-1-en-2-yl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-amine;2-methylpropane;2-methylprop-1-ene

C35H63NS — CID 143996603

About acetylene;3-methyl-N-(3-methylbut-1-en-2-yl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-amine;2-methylpropane;2-methylprop-1-ene

acetylene;3-methyl-N-(3-methylbut-1-en-2-yl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-amine;2-methylpropane;2-methylprop-1-ene (PubChem CID 143996603) has the molecular formula C35H63NS and a molecular weight of 529.96 g/mol. Its IUPAC name is acetylene;3-methyl-N-(3-methylbut-1-en-2-yl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-amine;2-methylpropane;2-methylprop-1-ene.

Molecular Properties

• Compound Name: acetylene;3-methyl-N-(3-methylbut-1-en-2-yl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-amine;2-methylpropane;2-methylprop-1-ene
• PubChem CID: 143996603
• Molecular Formula: C35H63NS
• Molecular Weight: 529.96 g/mol
• Exact Mass: 529.47
• IUPAC Name: acetylene;3-methyl-N-(3-methylbut-1-en-2-yl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-amine;2-methylpropane;2-methylprop-1-ene
• SMILES: C#C.C=C(C)C.C=C(NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=C)C)C(C)C.CC(C)C
• InChI: InChI=1S/C25H43NS.C4H10.C4H8.C2H2/c1-19(2)12-10-13-22(7)14-11-15-23(8)16-17-27-18-25(21(5)6)26-24(9)20(3)4;2*1-4(2)3;1-2/h12,14,16,20,25-26H,5,9-11,13,15,17-18H2,1-4,6-8H3;4H,1-3H3;1H2,2-3H3;1-2H/b22-14+,23-16+
• InChIKey: GADBHPCRNJYFJM-IFUOKUPVSA-N
• XLogP: 11.34
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.96
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;3-methyl-N-(3-methylbut-1-en-2-yl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-amine;2-methylpropane;2-methylprop-1-ene?

The IUPAC name of acetylene;3-methyl-N-(3-methylbut-1-en-2-yl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-amine;2-methylpropane;2-methylprop-1-ene (CID 143996603) is acetylene;3-methyl-N-(3-methylbut-1-en-2-yl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-amine;2-methylpropane;2-methylprop-1-ene.

What is the SMILES notation for acetylene;3-methyl-N-(3-methylbut-1-en-2-yl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-amine;2-methylpropane;2-methylprop-1-ene?

The canonical SMILES for acetylene;3-methyl-N-(3-methylbut-1-en-2-yl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-amine;2-methylpropane;2-methylprop-1-ene is C#C.C=C(C)C.C=C(NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=C)C)C(C)C.CC(C)C.

What is the InChIKey of acetylene;3-methyl-N-(3-methylbut-1-en-2-yl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-amine;2-methylpropane;2-methylprop-1-ene?

The InChIKey is GADBHPCRNJYFJM-IFUOKUPVSA-N. The full InChI is InChI=1S/C25H43NS.C4H10.C4H8.C2H2/c1-19(2)12-10-13-22(7)14-11-15-23(8)16-17-27-18-25(21(5)6)26-24(9)20(3)4;2*1-4(2)3;1-2/h12,14,16,20,25-26H,5,9-11,13,15,17-18H2,1-4,6-8H3;4H,1-3H3;1H2,2-3H3;1-2H/b22-14+,23-16+;;;.

What are the key properties of acetylene;3-methyl-N-(3-methylbut-1-en-2-yl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-amine;2-methylpropane;2-methylprop-1-ene?

acetylene;3-methyl-N-(3-methylbut-1-en-2-yl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-amine;2-methylpropane;2-methylprop-1-ene has a molecular weight of 529.96 g/mol, XLogP of 11.34, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;3-methyl-N-(3-methylbut-1-en-2-yl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-amine;2-methylpropane;2-methylprop-1-ene is sourced from PubChem (CID 143996603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).