3-N,10-N-didodecylpicene-3,10-diamine

C46H64N2 — CID 58426475

IUPAC3-N,10-N-didodecylpicene-3,10-diamine
SMILESCCCCCCCCCCCCNc1ccc2c(ccc3c2ccc2c4ccc(NCCCCCCCCCCCC)cc4ccc23)c1
InChIInChI=1S/C46H64N2/c1-3-5-7-9-11-13-15-17-19-21-33-47-39-25-29-41-37(35-39)23-27-45-43(41)31-32-44-42-30-26-40(36-38(42)24-28-46(44)45)48-34-22-20-18-16-14-12-10-8-6-4-2/h23-32,35-36,47-48H,3-22,33-34H2,1-2H3
InChIKeyRPRHECIQEAAEMW-UHFFFAOYSA-N
MW645.03 g/mol
LogP14.97
Rot. Bonds24

About 3-N,10-N-didodecylpicene-3,10-diamine

3-N,10-N-didodecylpicene-3,10-diamine (PubChem CID 58426475) has the molecular formula C46H64N2 and a molecular weight of 645.03 g/mol. Its IUPAC name is 3-N,10-N-didodecylpicene-3,10-diamine.

Molecular Properties

Compound Name3-N,10-N-didodecylpicene-3,10-diamine
PubChem CID58426475
Molecular FormulaC46H64N2
Molecular Weight645.03 g/mol
Exact Mass644.51
IUPAC Name3-N,10-N-didodecylpicene-3,10-diamine
SMILESCCCCCCCCCCCCNc1ccc2c(ccc3c2ccc2c4ccc(NCCCCCCCCCCCC)cc4ccc23)c1
InChIInChI=1S/C46H64N2/c1-3-5-7-9-11-13-15-17-19-21-33-47-39-25-29-41-37(35-39)23-27-45-43(41)31-32-44-42-30-26-40(36-38(42)24-28-46(44)45)48-34-22-20-18-16-14-12-10-8-6-4-2/h23-32,35-36,47-48H,3-22,33-34H2,1-2H3
InChIKeyRPRHECIQEAAEMW-UHFFFAOYSA-N
XLogP14.97
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.03
LogP ≤ 514.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-N,10-N-didodecylpicene-3,10-diamine?
The IUPAC name of 3-N,10-N-didodecylpicene-3,10-diamine (CID 58426475) is 3-N,10-N-didodecylpicene-3,10-diamine.
What is the SMILES notation for 3-N,10-N-didodecylpicene-3,10-diamine?
The canonical SMILES for 3-N,10-N-didodecylpicene-3,10-diamine is CCCCCCCCCCCCNc1ccc2c(ccc3c2ccc2c4ccc(NCCCCCCCCCCCC)cc4ccc23)c1.
What is the InChIKey of 3-N,10-N-didodecylpicene-3,10-diamine?
The InChIKey is RPRHECIQEAAEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N2/c1-3-5-7-9-11-13-15-17-19-21-33-47-39-25-29-41-37(35-39)23-27-45-43(41)31-32-44-42-30-26-40(36-38(42)24-28-46(44)45)48-34-22-20-18-16-14-12-10-8-6-4-2/h23-32,35-36,47-48H,3-22,33-34H2,1-2H3.
What are the key properties of 3-N,10-N-didodecylpicene-3,10-diamine?
3-N,10-N-didodecylpicene-3,10-diamine has a molecular weight of 645.03 g/mol, XLogP of 14.97, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,10-N-didodecylpicene-3,10-diamine is sourced from PubChem (CID 58426475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).