N-[4-[3-[3-(undecylideneamino)phenyl]propyl]phenyl]undecan-1-imine

C37H58N2 — CID 67216088

IUPACN-[4-[3-[3-(undecylideneamino)phenyl]propyl]phenyl]undecan-1-imine
SMILESCCCCCCCCCC/C=N/c1ccc(CCCc2cccc(/N=C/CCCCCCCCCC)c2)cc1
InChIInChI=1S/C37H58N2/c1-3-5-7-9-11-13-15-17-19-31-38-36-29-27-34(28-30-36)23-21-24-35-25-22-26-37(33-35)39-32-20-18-16-14-12-10-8-6-4-2/h22,25-33H,3-21,23-24H2,1-2H3/b38-31+,39-32+
InChIKeySQTANSQDSNFBEA-IISRTZJXSA-N
MW530.89 g/mol
LogP12.33
Rot. Bonds24

About N-[4-[3-[3-(undecylideneamino)phenyl]propyl]phenyl]undecan-1-imine

N-[4-[3-[3-(undecylideneamino)phenyl]propyl]phenyl]undecan-1-imine (PubChem CID 67216088) has the molecular formula C37H58N2 and a molecular weight of 530.89 g/mol. Its IUPAC name is N-[4-[3-[3-(undecylideneamino)phenyl]propyl]phenyl]undecan-1-imine.

Molecular Properties

Compound NameN-[4-[3-[3-(undecylideneamino)phenyl]propyl]phenyl]undecan-1-imine
PubChem CID67216088
Molecular FormulaC37H58N2
Molecular Weight530.89 g/mol
Exact Mass530.46
IUPAC NameN-[4-[3-[3-(undecylideneamino)phenyl]propyl]phenyl]undecan-1-imine
SMILESCCCCCCCCCC/C=N/c1ccc(CCCc2cccc(/N=C/CCCCCCCCCC)c2)cc1
InChIInChI=1S/C37H58N2/c1-3-5-7-9-11-13-15-17-19-31-38-36-29-27-34(28-30-36)23-21-24-35-25-22-26-37(33-35)39-32-20-18-16-14-12-10-8-6-4-2/h22,25-33H,3-21,23-24H2,1-2H3/b38-31+,39-32+
InChIKeySQTANSQDSNFBEA-IISRTZJXSA-N
XLogP12.33
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.89
LogP ≤ 512.33
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[3-(undecylideneamino)phenyl]propyl]phenyl]undecan-1-imine?
The IUPAC name of N-[4-[3-[3-(undecylideneamino)phenyl]propyl]phenyl]undecan-1-imine (CID 67216088) is N-[4-[3-[3-(undecylideneamino)phenyl]propyl]phenyl]undecan-1-imine.
What is the SMILES notation for N-[4-[3-[3-(undecylideneamino)phenyl]propyl]phenyl]undecan-1-imine?
The canonical SMILES for N-[4-[3-[3-(undecylideneamino)phenyl]propyl]phenyl]undecan-1-imine is CCCCCCCCCC/C=N/c1ccc(CCCc2cccc(/N=C/CCCCCCCCCC)c2)cc1.
What is the InChIKey of N-[4-[3-[3-(undecylideneamino)phenyl]propyl]phenyl]undecan-1-imine?
The InChIKey is SQTANSQDSNFBEA-IISRTZJXSA-N. The full InChI is InChI=1S/C37H58N2/c1-3-5-7-9-11-13-15-17-19-31-38-36-29-27-34(28-30-36)23-21-24-35-25-22-26-37(33-35)39-32-20-18-16-14-12-10-8-6-4-2/h22,25-33H,3-21,23-24H2,1-2H3/b38-31+,39-32+.
What are the key properties of N-[4-[3-[3-(undecylideneamino)phenyl]propyl]phenyl]undecan-1-imine?
N-[4-[3-[3-(undecylideneamino)phenyl]propyl]phenyl]undecan-1-imine has a molecular weight of 530.89 g/mol, XLogP of 12.33, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[3-(undecylideneamino)phenyl]propyl]phenyl]undecan-1-imine is sourced from PubChem (CID 67216088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).