2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine

C20H39N3 — CID 59706265

IUPAC2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN/C(N)=N/C
InChIInChI=1S/C20H39N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20(21)22-2/h7-8,10-11H,3-6,9,12-19H2,1-2H3,(H3,21,22,23)/b8-7-,11-10-
InChIKeyDTEZKFSYLSAQJQ-NQLNTKRDSA-N
MW321.55 g/mol
LogP5.33
Rot. Bonds15

About 2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine

2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine (PubChem CID 59706265) has the molecular formula C20H39N3 and a molecular weight of 321.55 g/mol. Its IUPAC name is 2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine
PubChem CID59706265
Molecular FormulaC20H39N3
Molecular Weight321.55 g/mol
Exact Mass321.31
IUPAC Name2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN/C(N)=N/C
InChIInChI=1S/C20H39N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20(21)22-2/h7-8,10-11H,3-6,9,12-19H2,1-2H3,(H3,21,22,23)/b8-7-,11-10-
InChIKeyDTEZKFSYLSAQJQ-NQLNTKRDSA-N
XLogP5.33
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine?
The IUPAC name of 2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine (CID 59706265) is 2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine?
The canonical SMILES for 2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine is CCCCC/C=C\C/C=C\CCCCCCCCN/C(N)=N/C.
What is the InChIKey of 2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine?
The InChIKey is DTEZKFSYLSAQJQ-NQLNTKRDSA-N. The full InChI is InChI=1S/C20H39N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20(21)22-2/h7-8,10-11H,3-6,9,12-19H2,1-2H3,(H3,21,22,23)/b8-7-,11-10-.
What are the key properties of 2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine?
2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine has a molecular weight of 321.55 g/mol, XLogP of 5.33, 15 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine is sourced from PubChem (CID 59706265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).