8,10-dihexylheptadecan-9-imine

C29H59N — CID 57042993

IUPAC8,10-dihexylheptadecan-9-imine
SMILES[H]N=C(C(CCCCCC)CCCCCCC)C(CCCCCC)CCCCCCC
InChIInChI=1S/C29H59N/c1-5-9-13-17-21-25-27(23-19-15-11-7-3)29(30)28(24-20-16-12-8-4)26-22-18-14-10-6-2/h27-28,30H,5-26H2,1-4H3
InChIKeyBNTYQQUULHDVAQ-UHFFFAOYSA-N
MW421.80 g/mol
LogP10.90
Rot. Bonds24

About 8,10-dihexylheptadecan-9-imine

8,10-dihexylheptadecan-9-imine (PubChem CID 57042993) has the molecular formula C29H59N and a molecular weight of 421.80 g/mol. Its IUPAC name is 8,10-dihexylheptadecan-9-imine.

Molecular Properties

Compound Name8,10-dihexylheptadecan-9-imine
PubChem CID57042993
Molecular FormulaC29H59N
Molecular Weight421.80 g/mol
Exact Mass421.46
IUPAC Name8,10-dihexylheptadecan-9-imine
SMILES[H]N=C(C(CCCCCC)CCCCCCC)C(CCCCCC)CCCCCCC
InChIInChI=1S/C29H59N/c1-5-9-13-17-21-25-27(23-19-15-11-7-3)29(30)28(24-20-16-12-8-4)26-22-18-14-10-6-2/h27-28,30H,5-26H2,1-4H3
InChIKeyBNTYQQUULHDVAQ-UHFFFAOYSA-N
XLogP10.90
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.80
LogP ≤ 510.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,10-dihexylheptadecan-9-imine?
The IUPAC name of 8,10-dihexylheptadecan-9-imine (CID 57042993) is 8,10-dihexylheptadecan-9-imine.
What is the SMILES notation for 8,10-dihexylheptadecan-9-imine?
The canonical SMILES for 8,10-dihexylheptadecan-9-imine is [H]N=C(C(CCCCCC)CCCCCCC)C(CCCCCC)CCCCCCC.
What is the InChIKey of 8,10-dihexylheptadecan-9-imine?
The InChIKey is BNTYQQUULHDVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59N/c1-5-9-13-17-21-25-27(23-19-15-11-7-3)29(30)28(24-20-16-12-8-4)26-22-18-14-10-6-2/h27-28,30H,5-26H2,1-4H3.
What are the key properties of 8,10-dihexylheptadecan-9-imine?
8,10-dihexylheptadecan-9-imine has a molecular weight of 421.80 g/mol, XLogP of 10.90, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10-dihexylheptadecan-9-imine is sourced from PubChem (CID 57042993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).