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

C26H38BrN3 — CID 138400999

IUPAC5-ethyl-3-imino-6-undecylphenanthridin-8-amine;hydrobromide
SMILESBr.[H]/N=c1\ccc2c3ccc(N)cc3c(CCCCCCCCCCC)n(CC)c-2c1
InChIInChI=1S/C26H37N3.BrH/c1-3-5-6-7-8-9-10-11-12-13-25-24-18-20(27)14-16-22(24)23-17-15-21(28)19-26(23)29(25)4-2;/h14-19,28H,3-13,27H2,1-2H3;1H/b28-21+;
InChIKeyZICIWARMMZECFI-HUPDFLJJSA-N
MW472.52 g/mol
LogP7.48
Rot. Bonds11

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

5-ethyl-3-imino-6-undecylphenanthridin-8-amine;hydrobromide (PubChem CID 138400999) has the molecular formula C26H38BrN3 and a molecular weight of 472.52 g/mol. Its IUPAC name is 5-ethyl-3-imino-6-undecylphenanthridin-8-amine;hydrobromide.

Molecular Properties

Compound Name5-ethyl-3-imino-6-undecylphenanthridin-8-amine;hydrobromide
PubChem CID138400999
Molecular FormulaC26H38BrN3
Molecular Weight472.52 g/mol
Exact Mass471.22
IUPAC Name5-ethyl-3-imino-6-undecylphenanthridin-8-amine;hydrobromide
SMILESBr.[H]/N=c1\ccc2c3ccc(N)cc3c(CCCCCCCCCCC)n(CC)c-2c1
InChIInChI=1S/C26H37N3.BrH/c1-3-5-6-7-8-9-10-11-12-13-25-24-18-20(27)14-16-22(24)23-17-15-21(28)19-26(23)29(25)4-2;/h14-19,28H,3-13,27H2,1-2H3;1H/b28-21+;
InChIKeyZICIWARMMZECFI-HUPDFLJJSA-N
XLogP7.48
TPSA54.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 57.48
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-undecylphenanthridin-8-amine;hydrobromide?
The IUPAC name of 5-ethyl-3-imino-6-undecylphenanthridin-8-amine;hydrobromide (CID 138400999) is 5-ethyl-3-imino-6-undecylphenanthridin-8-amine;hydrobromide.
What is the SMILES notation for 5-ethyl-3-imino-6-undecylphenanthridin-8-amine;hydrobromide?
The canonical SMILES for 5-ethyl-3-imino-6-undecylphenanthridin-8-amine;hydrobromide is Br.[H]/N=c1\ccc2c3ccc(N)cc3c(CCCCCCCCCCC)n(CC)c-2c1.
What is the InChIKey of 5-ethyl-3-imino-6-undecylphenanthridin-8-amine;hydrobromide?
The InChIKey is ZICIWARMMZECFI-HUPDFLJJSA-N. The full InChI is InChI=1S/C26H37N3.BrH/c1-3-5-6-7-8-9-10-11-12-13-25-24-18-20(27)14-16-22(24)23-17-15-21(28)19-26(23)29(25)4-2;/h14-19,28H,3-13,27H2,1-2H3;1H/b28-21+;.
What are the key properties of 5-ethyl-3-imino-6-undecylphenanthridin-8-amine;hydrobromide?
5-ethyl-3-imino-6-undecylphenanthridin-8-amine;hydrobromide has a molecular weight of 472.52 g/mol, XLogP of 7.48, 11 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-undecylphenanthridin-8-amine;hydrobromide is sourced from PubChem (CID 138400999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).