4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-1-N-prop-1-en-2-ylpent-4-ene-1,4-diamine

C28H48N2S — CID 146359030

IUPAC4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-1-N-prop-1-en-2-ylpent-4-ene-1,4-diamine
SMILESC=C(C)NCCCC(=C)NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=C)C
InChIInChI=1S/C28H48N2S/c1-22(2)13-10-14-25(7)15-11-16-26(8)18-20-31-21-28(23(3)4)30-27(9)17-12-19-29-24(5)6/h13,15,18,28-30H,3,5,9-12,14,16-17,19-21H2,1-2,4,6-8H3/b25-15+,26-18+
InChIKeySIMNYSNGDPRNBS-CQKXQQKSSA-N
MW444.77 g/mol
LogP8.09
Rot. Bonds18

About 4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-1-N-prop-1-en-2-ylpent-4-ene-1,4-diamine

4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-1-N-prop-1-en-2-ylpent-4-ene-1,4-diamine (PubChem CID 146359030) has the molecular formula C28H48N2S and a molecular weight of 444.77 g/mol. Its IUPAC name is 4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-1-N-prop-1-en-2-ylpent-4-ene-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-1-N-prop-1-en-2-ylpent-4-ene-1,4-diamine
PubChem CID146359030
Molecular FormulaC28H48N2S
Molecular Weight444.77 g/mol
Exact Mass444.35
IUPAC Name4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-1-N-prop-1-en-2-ylpent-4-ene-1,4-diamine
SMILESC=C(C)NCCCC(=C)NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=C)C
InChIInChI=1S/C28H48N2S/c1-22(2)13-10-14-25(7)15-11-16-26(8)18-20-31-21-28(23(3)4)30-27(9)17-12-19-29-24(5)6/h13,15,18,28-30H,3,5,9-12,14,16-17,19-21H2,1-2,4,6-8H3/b25-15+,26-18+
InChIKeySIMNYSNGDPRNBS-CQKXQQKSSA-N
XLogP8.09
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.77
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-1-N-prop-1-en-2-ylpent-4-ene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-1-N-prop-1-en-2-ylpent-4-ene-1,4-diamine?
The IUPAC name of 4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-1-N-prop-1-en-2-ylpent-4-ene-1,4-diamine (CID 146359030) is 4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-1-N-prop-1-en-2-ylpent-4-ene-1,4-diamine.
What is the SMILES notation for 4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-1-N-prop-1-en-2-ylpent-4-ene-1,4-diamine?
The canonical SMILES for 4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-1-N-prop-1-en-2-ylpent-4-ene-1,4-diamine is C=C(C)NCCCC(=C)NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=C)C.
What is the InChIKey of 4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-1-N-prop-1-en-2-ylpent-4-ene-1,4-diamine?
The InChIKey is SIMNYSNGDPRNBS-CQKXQQKSSA-N. The full InChI is InChI=1S/C28H48N2S/c1-22(2)13-10-14-25(7)15-11-16-26(8)18-20-31-21-28(23(3)4)30-27(9)17-12-19-29-24(5)6/h13,15,18,28-30H,3,5,9-12,14,16-17,19-21H2,1-2,4,6-8H3/b25-15+,26-18+.
What are the key properties of 4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-1-N-prop-1-en-2-ylpent-4-ene-1,4-diamine?
4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-1-N-prop-1-en-2-ylpent-4-ene-1,4-diamine has a molecular weight of 444.77 g/mol, XLogP of 8.09, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-1-N-prop-1-en-2-ylpent-4-ene-1,4-diamine is sourced from PubChem (CID 146359030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).