5-methyl-3-N-prop-1-en-2-yl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hex-1-ene-2,3-diamine

C28H50N2S — CID 134568422

IUPAC5-methyl-3-N-prop-1-en-2-yl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hex-1-ene-2,3-diamine
SMILESC=C(C)NC(CC(C)C)C(=C)NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C28H50N2S/c1-21(2)13-11-14-24(7)15-12-16-25(8)17-18-31-20-26(9)30-27(10)28(19-22(3)4)29-23(5)6/h13,15,17,22,26,28-30H,5,10-12,14,16,18-20H2,1-4,6-9H3/b24-15+,25-17+
InChIKeyZYRGOMUYVLJCCO-WXCFVEPLSA-N
MW446.79 g/mol
LogP8.17
Rot. Bonds17

About 5-methyl-3-N-prop-1-en-2-yl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hex-1-ene-2,3-diamine

5-methyl-3-N-prop-1-en-2-yl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hex-1-ene-2,3-diamine (PubChem CID 134568422) has the molecular formula C28H50N2S and a molecular weight of 446.79 g/mol. Its IUPAC name is 5-methyl-3-N-prop-1-en-2-yl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hex-1-ene-2,3-diamine.

Molecular Properties

Compound Name5-methyl-3-N-prop-1-en-2-yl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hex-1-ene-2,3-diamine
PubChem CID134568422
Molecular FormulaC28H50N2S
Molecular Weight446.79 g/mol
Exact Mass446.37
IUPAC Name5-methyl-3-N-prop-1-en-2-yl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hex-1-ene-2,3-diamine
SMILESC=C(C)NC(CC(C)C)C(=C)NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C28H50N2S/c1-21(2)13-11-14-24(7)15-12-16-25(8)17-18-31-20-26(9)30-27(10)28(19-22(3)4)29-23(5)6/h13,15,17,22,26,28-30H,5,10-12,14,16,18-20H2,1-4,6-9H3/b24-15+,25-17+
InChIKeyZYRGOMUYVLJCCO-WXCFVEPLSA-N
XLogP8.17
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.79
LogP ≤ 58.17
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-N-prop-1-en-2-yl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hex-1-ene-2,3-diamine?
The IUPAC name of 5-methyl-3-N-prop-1-en-2-yl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hex-1-ene-2,3-diamine (CID 134568422) is 5-methyl-3-N-prop-1-en-2-yl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hex-1-ene-2,3-diamine.
What is the SMILES notation for 5-methyl-3-N-prop-1-en-2-yl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hex-1-ene-2,3-diamine?
The canonical SMILES for 5-methyl-3-N-prop-1-en-2-yl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hex-1-ene-2,3-diamine is C=C(C)NC(CC(C)C)C(=C)NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 5-methyl-3-N-prop-1-en-2-yl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hex-1-ene-2,3-diamine?
The InChIKey is ZYRGOMUYVLJCCO-WXCFVEPLSA-N. The full InChI is InChI=1S/C28H50N2S/c1-21(2)13-11-14-24(7)15-12-16-25(8)17-18-31-20-26(9)30-27(10)28(19-22(3)4)29-23(5)6/h13,15,17,22,26,28-30H,5,10-12,14,16,18-20H2,1-4,6-9H3/b24-15+,25-17+.
What are the key properties of 5-methyl-3-N-prop-1-en-2-yl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hex-1-ene-2,3-diamine?
5-methyl-3-N-prop-1-en-2-yl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hex-1-ene-2,3-diamine has a molecular weight of 446.79 g/mol, XLogP of 8.17, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-N-prop-1-en-2-yl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hex-1-ene-2,3-diamine is sourced from PubChem (CID 134568422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).