N-(9-butylsulfanyl-3,7-dimethylnona-3,7-dienyl)propan-2-imine

C18H33NS — CID 123988289

IUPACN-(9-butylsulfanyl-3,7-dimethylnona-3,7-dienyl)propan-2-imine
SMILESCCCCSCC=C(C)CCC=C(C)CCN=C(C)C
InChIInChI=1S/C18H33NS/c1-6-7-14-20-15-12-18(5)10-8-9-17(4)11-13-19-16(2)3/h9,12H,6-8,10-11,13-15H2,1-5H3
InChIKeyGZMMMUDGOPBHSU-UHFFFAOYSA-N
MW295.54 g/mol
LogP6.06
Rot. Bonds11

About N-(9-butylsulfanyl-3,7-dimethylnona-3,7-dienyl)propan-2-imine

N-(9-butylsulfanyl-3,7-dimethylnona-3,7-dienyl)propan-2-imine (PubChem CID 123988289) has the molecular formula C18H33NS and a molecular weight of 295.54 g/mol. Its IUPAC name is N-(9-butylsulfanyl-3,7-dimethylnona-3,7-dienyl)propan-2-imine.

Molecular Properties

Compound NameN-(9-butylsulfanyl-3,7-dimethylnona-3,7-dienyl)propan-2-imine
PubChem CID123988289
Molecular FormulaC18H33NS
Molecular Weight295.54 g/mol
Exact Mass295.23
IUPAC NameN-(9-butylsulfanyl-3,7-dimethylnona-3,7-dienyl)propan-2-imine
SMILESCCCCSCC=C(C)CCC=C(C)CCN=C(C)C
InChIInChI=1S/C18H33NS/c1-6-7-14-20-15-12-18(5)10-8-9-17(4)11-13-19-16(2)3/h9,12H,6-8,10-11,13-15H2,1-5H3
InChIKeyGZMMMUDGOPBHSU-UHFFFAOYSA-N
XLogP6.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.54
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 123439129
CID 123439129
ethane;(3E,6Z)-4-ethyl-N,6-dimethyl-1-methylsulfanylundeca-3,6-dien-5-imine;propane
CID 172567417

Frequently Asked Questions

What is the IUPAC name of N-(9-butylsulfanyl-3,7-dimethylnona-3,7-dienyl)propan-2-imine?
The IUPAC name of N-(9-butylsulfanyl-3,7-dimethylnona-3,7-dienyl)propan-2-imine (CID 123988289) is N-(9-butylsulfanyl-3,7-dimethylnona-3,7-dienyl)propan-2-imine.
What is the SMILES notation for N-(9-butylsulfanyl-3,7-dimethylnona-3,7-dienyl)propan-2-imine?
The canonical SMILES for N-(9-butylsulfanyl-3,7-dimethylnona-3,7-dienyl)propan-2-imine is CCCCSCC=C(C)CCC=C(C)CCN=C(C)C.
What is the InChIKey of N-(9-butylsulfanyl-3,7-dimethylnona-3,7-dienyl)propan-2-imine?
The InChIKey is GZMMMUDGOPBHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NS/c1-6-7-14-20-15-12-18(5)10-8-9-17(4)11-13-19-16(2)3/h9,12H,6-8,10-11,13-15H2,1-5H3.
What are the key properties of N-(9-butylsulfanyl-3,7-dimethylnona-3,7-dienyl)propan-2-imine?
N-(9-butylsulfanyl-3,7-dimethylnona-3,7-dienyl)propan-2-imine has a molecular weight of 295.54 g/mol, XLogP of 6.06, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-butylsulfanyl-3,7-dimethylnona-3,7-dienyl)propan-2-imine is sourced from PubChem (CID 123988289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).