1-isocyano-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine

C18H30N2S — CID 58167643

IUPAC1-isocyano-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine
SMILES[C-]#[N+]C(N)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H30N2S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-21-14-18(19)20-5/h8,10,12,18H,6-7,9,11,13-14,19H2,1-4H3/b16-10+,17-12+
InChIKeyLOIJCIXPZSBVBO-JTCWOHKRSA-N
MW306.52 g/mol
LogP5.34
Rot. Bonds10

About 1-isocyano-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine

1-isocyano-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine (PubChem CID 58167643) has the molecular formula C18H30N2S and a molecular weight of 306.52 g/mol. Its IUPAC name is 1-isocyano-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine.

Molecular Properties

Compound Name1-isocyano-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine
PubChem CID58167643
Molecular FormulaC18H30N2S
Molecular Weight306.52 g/mol
Exact Mass306.21
IUPAC Name1-isocyano-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine
SMILES[C-]#[N+]C(N)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H30N2S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-21-14-18(19)20-5/h8,10,12,18H,6-7,9,11,13-14,19H2,1-4H3/b16-10+,17-12+
InChIKeyLOIJCIXPZSBVBO-JTCWOHKRSA-N
XLogP5.34
TPSA30.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-isocyano-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine?
The IUPAC name of 1-isocyano-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine (CID 58167643) is 1-isocyano-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine.
What is the SMILES notation for 1-isocyano-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine?
The canonical SMILES for 1-isocyano-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine is [C-]#[N+]C(N)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 1-isocyano-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine?
The InChIKey is LOIJCIXPZSBVBO-JTCWOHKRSA-N. The full InChI is InChI=1S/C18H30N2S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-21-14-18(19)20-5/h8,10,12,18H,6-7,9,11,13-14,19H2,1-4H3/b16-10+,17-12+.
What are the key properties of 1-isocyano-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine?
1-isocyano-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine has a molecular weight of 306.52 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine is sourced from PubChem (CID 58167643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).