5-ethyl-3-imino-6-nonylphenanthridin-8-amine;hydrobromide

C24H34BrN3 — CID 138400997

IUPAC5-ethyl-3-imino-6-nonylphenanthridin-8-amine;hydrobromide
SMILESBr.[H]/N=c1\ccc2c3ccc(N)cc3c(CCCCCCCCC)n(CC)c-2c1
InChIInChI=1S/C24H33N3.BrH/c1-3-5-6-7-8-9-10-11-23-22-16-18(25)12-14-20(22)21-15-13-19(26)17-24(21)27(23)4-2;/h12-17,26H,3-11,25H2,1-2H3;1H/b26-19+;
InChIKeyGFEZLIQWUOKZBJ-MGXPCBRFSA-N
MW444.46 g/mol
LogP6.70
Rot. Bonds9

About 5-ethyl-3-imino-6-nonylphenanthridin-8-amine;hydrobromide

5-ethyl-3-imino-6-nonylphenanthridin-8-amine;hydrobromide (PubChem CID 138400997) has the molecular formula C24H34BrN3 and a molecular weight of 444.46 g/mol. Its IUPAC name is 5-ethyl-3-imino-6-nonylphenanthridin-8-amine;hydrobromide.

Molecular Properties

Compound Name5-ethyl-3-imino-6-nonylphenanthridin-8-amine;hydrobromide
PubChem CID138400997
Molecular FormulaC24H34BrN3
Molecular Weight444.46 g/mol
Exact Mass443.19
IUPAC Name5-ethyl-3-imino-6-nonylphenanthridin-8-amine;hydrobromide
SMILESBr.[H]/N=c1\ccc2c3ccc(N)cc3c(CCCCCCCCC)n(CC)c-2c1
InChIInChI=1S/C24H33N3.BrH/c1-3-5-6-7-8-9-10-11-23-22-16-18(25)12-14-20(22)21-15-13-19(26)17-24(21)27(23)4-2;/h12-17,26H,3-11,25H2,1-2H3;1H/b26-19+;
InChIKeyGFEZLIQWUOKZBJ-MGXPCBRFSA-N
XLogP6.70
TPSA54.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 5-ethyl-3-imino-6-nonylphenanthridin-8-amine;hydrobromide?
The IUPAC name of 5-ethyl-3-imino-6-nonylphenanthridin-8-amine;hydrobromide (CID 138400997) is 5-ethyl-3-imino-6-nonylphenanthridin-8-amine;hydrobromide.
What is the SMILES notation for 5-ethyl-3-imino-6-nonylphenanthridin-8-amine;hydrobromide?
The canonical SMILES for 5-ethyl-3-imino-6-nonylphenanthridin-8-amine;hydrobromide is Br.[H]/N=c1\ccc2c3ccc(N)cc3c(CCCCCCCCC)n(CC)c-2c1.
What is the InChIKey of 5-ethyl-3-imino-6-nonylphenanthridin-8-amine;hydrobromide?
The InChIKey is GFEZLIQWUOKZBJ-MGXPCBRFSA-N. The full InChI is InChI=1S/C24H33N3.BrH/c1-3-5-6-7-8-9-10-11-23-22-16-18(25)12-14-20(22)21-15-13-19(26)17-24(21)27(23)4-2;/h12-17,26H,3-11,25H2,1-2H3;1H/b26-19+;.
What are the key properties of 5-ethyl-3-imino-6-nonylphenanthridin-8-amine;hydrobromide?
5-ethyl-3-imino-6-nonylphenanthridin-8-amine;hydrobromide has a molecular weight of 444.46 g/mol, XLogP of 6.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-imino-6-nonylphenanthridin-8-amine;hydrobromide is sourced from PubChem (CID 138400997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).