3-N-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hept-1-ene-2,3-diamine;prop-1-ene

C31H56N2S — CID 143996679

About 3-N-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hept-1-ene-2,3-diamine;prop-1-ene

3-N-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hept-1-ene-2,3-diamine;prop-1-ene (PubChem CID 143996679) has the molecular formula C31H56N2S and a molecular weight of 488.87 g/mol. Its IUPAC name is 3-N-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hept-1-ene-2,3-diamine;prop-1-ene.

Molecular Properties

• Compound Name: 3-N-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hept-1-ene-2,3-diamine;prop-1-ene
• PubChem CID: 143996679
• Molecular Formula: C31H56N2S
• Molecular Weight: 488.87 g/mol
• Exact Mass: 488.42
• IUPAC Name: 3-N-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hept-1-ene-2,3-diamine;prop-1-ene
• SMILES: C=C(C)C(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)NC(=C)C(CCCC)NC.C=CC
• InChI: InChI=1S/C28H50N2S.C3H6/c1-10-11-18-27(29-9)26(8)30-28(23(4)5)21-31-20-19-25(7)17-13-16-24(6)15-12-14-22(2)3;1-3-2/h14,16,19,27-30H,4,8,10-13,15,17-18,20-21H2,1-3,5-7,9H3;3H,1H2,2H3/b24-16+,25-19+
• InChIKey: CVCLCOGQRBWJEA-VFLMRCQXSA-N
• XLogP: 9.16
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.87
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hept-1-ene-2,3-diamine;prop-1-ene?

The IUPAC name of 3-N-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hept-1-ene-2,3-diamine;prop-1-ene (CID 143996679) is 3-N-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hept-1-ene-2,3-diamine;prop-1-ene.

What is the SMILES notation for 3-N-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hept-1-ene-2,3-diamine;prop-1-ene?

The canonical SMILES for 3-N-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hept-1-ene-2,3-diamine;prop-1-ene is C=C(C)C(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)NC(=C)C(CCCC)NC.C=CC.

What is the InChIKey of 3-N-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hept-1-ene-2,3-diamine;prop-1-ene?

The InChIKey is CVCLCOGQRBWJEA-VFLMRCQXSA-N. The full InChI is InChI=1S/C28H50N2S.C3H6/c1-10-11-18-27(29-9)26(8)30-28(23(4)5)21-31-20-19-25(7)17-13-16-24(6)15-12-14-22(2)3;1-3-2/h14,16,19,27-30H,4,8,10-13,15,17-18,20-21H2,1-3,5-7,9H3;3H,1H2,2H3/b24-16+,25-19+;.

What are the key properties of 3-N-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hept-1-ene-2,3-diamine;prop-1-ene?

3-N-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hept-1-ene-2,3-diamine;prop-1-ene has a molecular weight of 488.87 g/mol, XLogP of 9.16, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hept-1-ene-2,3-diamine;prop-1-ene is sourced from PubChem (CID 143996679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).