N-(hexadecan-2-ylideneamino)-3-methyloctadecan-4-imine

C35H70N2 — CID 57224776

IUPACN-(hexadecan-2-ylideneamino)-3-methyloctadecan-4-imine
SMILESCCCCCCCCCCCCCCC(C)=NN=C(CCCCCCCCCCCCCC)C(C)CC
InChIInChI=1S/C35H70N2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-34(5)36-37-35(33(4)8-3)32-30-28-26-24-22-20-18-16-14-12-10-7-2/h33H,6-32H2,1-5H3
InChIKeyVNXKQIGEEDPNLJ-UHFFFAOYSA-N
MW518.96 g/mol
LogP13.03
Rot. Bonds29

About N-(hexadecan-2-ylideneamino)-3-methyloctadecan-4-imine

N-(hexadecan-2-ylideneamino)-3-methyloctadecan-4-imine (PubChem CID 57224776) has the molecular formula C35H70N2 and a molecular weight of 518.96 g/mol. Its IUPAC name is N-(hexadecan-2-ylideneamino)-3-methyloctadecan-4-imine.

Molecular Properties

Compound NameN-(hexadecan-2-ylideneamino)-3-methyloctadecan-4-imine
PubChem CID57224776
Molecular FormulaC35H70N2
Molecular Weight518.96 g/mol
Exact Mass518.55
IUPAC NameN-(hexadecan-2-ylideneamino)-3-methyloctadecan-4-imine
SMILESCCCCCCCCCCCCCCC(C)=NN=C(CCCCCCCCCCCCCC)C(C)CC
InChIInChI=1S/C35H70N2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-34(5)36-37-35(33(4)8-3)32-30-28-26-24-22-20-18-16-14-12-10-7-2/h33H,6-32H2,1-5H3
InChIKeyVNXKQIGEEDPNLJ-UHFFFAOYSA-N
XLogP13.03
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.96
LogP ≤ 513.03
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(hexadecan-2-ylideneamino)-3-methyloctadecan-4-imine?
The IUPAC name of N-(hexadecan-2-ylideneamino)-3-methyloctadecan-4-imine (CID 57224776) is N-(hexadecan-2-ylideneamino)-3-methyloctadecan-4-imine.
What is the SMILES notation for N-(hexadecan-2-ylideneamino)-3-methyloctadecan-4-imine?
The canonical SMILES for N-(hexadecan-2-ylideneamino)-3-methyloctadecan-4-imine is CCCCCCCCCCCCCCC(C)=NN=C(CCCCCCCCCCCCCC)C(C)CC.
What is the InChIKey of N-(hexadecan-2-ylideneamino)-3-methyloctadecan-4-imine?
The InChIKey is VNXKQIGEEDPNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70N2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-34(5)36-37-35(33(4)8-3)32-30-28-26-24-22-20-18-16-14-12-10-7-2/h33H,6-32H2,1-5H3.
What are the key properties of N-(hexadecan-2-ylideneamino)-3-methyloctadecan-4-imine?
N-(hexadecan-2-ylideneamino)-3-methyloctadecan-4-imine has a molecular weight of 518.96 g/mol, XLogP of 13.03, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(hexadecan-2-ylideneamino)-3-methyloctadecan-4-imine is sourced from PubChem (CID 57224776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).