5-dodecyl-4-ethenyl-6H-[1,3]dioxolo[4,5-j]phenanthridine

C28H37NO2 — CID 155017360

IUPAC5-dodecyl-4-ethenyl-6H-[1,3]dioxolo[4,5-j]phenanthridine
SMILESC=Cc1cccc2c1N(CCCCCCCCCCCC)Cc1cc3c(cc1-2)OCO3
InChIInChI=1S/C28H37NO2/c1-3-5-6-7-8-9-10-11-12-13-17-29-20-23-18-26-27(31-21-30-26)19-25(23)24-16-14-15-22(4-2)28(24)29/h4,14-16,18-19H,2-3,5-13,17,20-21H2,1H3
InChIKeyTUNYMGARSQDCQN-UHFFFAOYSA-N
MW419.61 g/mol
LogP7.97
Rot. Bonds12

About 5-dodecyl-4-ethenyl-6H-[1,3]dioxolo[4,5-j]phenanthridine

5-dodecyl-4-ethenyl-6H-[1,3]dioxolo[4,5-j]phenanthridine (PubChem CID 155017360) has the molecular formula C28H37NO2 and a molecular weight of 419.61 g/mol. Its IUPAC name is 5-dodecyl-4-ethenyl-6H-[1,3]dioxolo[4,5-j]phenanthridine.

Molecular Properties

Compound Name5-dodecyl-4-ethenyl-6H-[1,3]dioxolo[4,5-j]phenanthridine
PubChem CID155017360
Molecular FormulaC28H37NO2
Molecular Weight419.61 g/mol
Exact Mass419.28
IUPAC Name5-dodecyl-4-ethenyl-6H-[1,3]dioxolo[4,5-j]phenanthridine
SMILESC=Cc1cccc2c1N(CCCCCCCCCCCC)Cc1cc3c(cc1-2)OCO3
InChIInChI=1S/C28H37NO2/c1-3-5-6-7-8-9-10-11-12-13-17-29-20-23-18-26-27(31-21-30-26)19-25(23)24-16-14-15-22(4-2)28(24)29/h4,14-16,18-19H,2-3,5-13,17,20-21H2,1H3
InChIKeyTUNYMGARSQDCQN-UHFFFAOYSA-N
XLogP7.97
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-dodecyl-4-ethenyl-6H-[1,3]dioxolo[4,5-j]phenanthridine?
The IUPAC name of 5-dodecyl-4-ethenyl-6H-[1,3]dioxolo[4,5-j]phenanthridine (CID 155017360) is 5-dodecyl-4-ethenyl-6H-[1,3]dioxolo[4,5-j]phenanthridine.
What is the SMILES notation for 5-dodecyl-4-ethenyl-6H-[1,3]dioxolo[4,5-j]phenanthridine?
The canonical SMILES for 5-dodecyl-4-ethenyl-6H-[1,3]dioxolo[4,5-j]phenanthridine is C=Cc1cccc2c1N(CCCCCCCCCCCC)Cc1cc3c(cc1-2)OCO3.
What is the InChIKey of 5-dodecyl-4-ethenyl-6H-[1,3]dioxolo[4,5-j]phenanthridine?
The InChIKey is TUNYMGARSQDCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO2/c1-3-5-6-7-8-9-10-11-12-13-17-29-20-23-18-26-27(31-21-30-26)19-25(23)24-16-14-15-22(4-2)28(24)29/h4,14-16,18-19H,2-3,5-13,17,20-21H2,1H3.
What are the key properties of 5-dodecyl-4-ethenyl-6H-[1,3]dioxolo[4,5-j]phenanthridine?
5-dodecyl-4-ethenyl-6H-[1,3]dioxolo[4,5-j]phenanthridine has a molecular weight of 419.61 g/mol, XLogP of 7.97, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecyl-4-ethenyl-6H-[1,3]dioxolo[4,5-j]phenanthridine is sourced from PubChem (CID 155017360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).