(Z)-18-perylen-1-yloctadec-9-en-1-amine

C38H47N — CID 155490850

IUPAC(Z)-18-perylen-1-yloctadec-9-en-1-amine
SMILESNCCCCCCCC/C=C\CCCCCCCCc1ccc2cccc3c4cccc5cccc(c1c23)c54
InChIInChI=1S/C38H47N/c39-29-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20-31-27-28-32-23-18-25-34-33-24-17-21-30-22-19-26-35(36(30)33)38(31)37(32)34/h1-2,17-19,21-28H,3-16,20,29,39H2/b2-1-
InChIKeyVWDZGHDAWPQAEF-UPHRSURJSA-N
MW517.80 g/mol
LogP11.26
Rot. Bonds17

About (Z)-18-perylen-1-yloctadec-9-en-1-amine

(Z)-18-perylen-1-yloctadec-9-en-1-amine (PubChem CID 155490850) has the molecular formula C38H47N and a molecular weight of 517.80 g/mol. Its IUPAC name is (Z)-18-perylen-1-yloctadec-9-en-1-amine.

Molecular Properties

Compound Name(Z)-18-perylen-1-yloctadec-9-en-1-amine
PubChem CID155490850
Molecular FormulaC38H47N
Molecular Weight517.80 g/mol
Exact Mass517.37
IUPAC Name(Z)-18-perylen-1-yloctadec-9-en-1-amine
SMILESNCCCCCCCC/C=C\CCCCCCCCc1ccc2cccc3c4cccc5cccc(c1c23)c54
InChIInChI=1S/C38H47N/c39-29-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20-31-27-28-32-23-18-25-34-33-24-17-21-30-22-19-26-35(36(30)33)38(31)37(32)34/h1-2,17-19,21-28H,3-16,20,29,39H2/b2-1-
InChIKeyVWDZGHDAWPQAEF-UPHRSURJSA-N
XLogP11.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.80
LogP ≤ 511.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-18-perylen-1-yloctadec-9-en-1-amine?
The IUPAC name of (Z)-18-perylen-1-yloctadec-9-en-1-amine (CID 155490850) is (Z)-18-perylen-1-yloctadec-9-en-1-amine.
What is the SMILES notation for (Z)-18-perylen-1-yloctadec-9-en-1-amine?
The canonical SMILES for (Z)-18-perylen-1-yloctadec-9-en-1-amine is NCCCCCCCC/C=C\CCCCCCCCc1ccc2cccc3c4cccc5cccc(c1c23)c54.
What is the InChIKey of (Z)-18-perylen-1-yloctadec-9-en-1-amine?
The InChIKey is VWDZGHDAWPQAEF-UPHRSURJSA-N. The full InChI is InChI=1S/C38H47N/c39-29-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20-31-27-28-32-23-18-25-34-33-24-17-21-30-22-19-26-35(36(30)33)38(31)37(32)34/h1-2,17-19,21-28H,3-16,20,29,39H2/b2-1-.
What are the key properties of (Z)-18-perylen-1-yloctadec-9-en-1-amine?
(Z)-18-perylen-1-yloctadec-9-en-1-amine has a molecular weight of 517.80 g/mol, XLogP of 11.26, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-18-perylen-1-yloctadec-9-en-1-amine is sourced from PubChem (CID 155490850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).