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

C30H46BrN3 — CID 138401014

IUPAC5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine;hydrobromide
SMILESBr.[H]/N=c1\ccc2c3ccc(N)cc3c(CCCCCCCCCCCCCCC)n(CC)c-2c1
InChIInChI=1S/C30H45N3.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-29-28-22-24(31)18-20-26(28)27-21-19-25(32)23-30(27)33(29)4-2;/h18-23,32H,3-17,31H2,1-2H3;1H/b32-25+;
InChIKeyZWLSEERYLVGGBY-MKRHLXOOSA-N
MW528.62 g/mol
LogP9.04
Rot. Bonds15

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

5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine;hydrobromide (PubChem CID 138401014) has the molecular formula C30H46BrN3 and a molecular weight of 528.62 g/mol. Its IUPAC name is 5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine;hydrobromide.

Molecular Properties

Compound Name5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine;hydrobromide
PubChem CID138401014
Molecular FormulaC30H46BrN3
Molecular Weight528.62 g/mol
Exact Mass527.29
IUPAC Name5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine;hydrobromide
SMILESBr.[H]/N=c1\ccc2c3ccc(N)cc3c(CCCCCCCCCCCCCCC)n(CC)c-2c1
InChIInChI=1S/C30H45N3.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-29-28-22-24(31)18-20-26(28)27-21-19-25(32)23-30(27)33(29)4-2;/h18-23,32H,3-17,31H2,1-2H3;1H/b32-25+;
InChIKeyZWLSEERYLVGGBY-MKRHLXOOSA-N
XLogP9.04
TPSA54.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 59.04
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-pentadecylphenanthridin-8-amine;hydrobromide?
The IUPAC name of 5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine;hydrobromide (CID 138401014) is 5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine;hydrobromide.
What is the SMILES notation for 5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine;hydrobromide?
The canonical SMILES for 5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine;hydrobromide is Br.[H]/N=c1\ccc2c3ccc(N)cc3c(CCCCCCCCCCCCCCC)n(CC)c-2c1.
What is the InChIKey of 5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine;hydrobromide?
The InChIKey is ZWLSEERYLVGGBY-MKRHLXOOSA-N. The full InChI is InChI=1S/C30H45N3.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-29-28-22-24(31)18-20-26(28)27-21-19-25(32)23-30(27)33(29)4-2;/h18-23,32H,3-17,31H2,1-2H3;1H/b32-25+;.
What are the key properties of 5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine;hydrobromide?
5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine;hydrobromide has a molecular weight of 528.62 g/mol, XLogP of 9.04, 15 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-pentadecylphenanthridin-8-amine;hydrobromide is sourced from PubChem (CID 138401014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).