3-(8-amino-3-imino-6-phenylphenanthridin-5-yl)propyl-diethyl-methylazanium

C27H33N4+ — CID 11973120

IUPAC3-(8-amino-3-imino-6-phenylphenanthridin-5-yl)propyl-diethyl-methylazanium
SMILES[H]/N=c1\ccc2c3ccc(N)cc3c(-c3ccccc3)n(CCC[N+](C)(CC)CC)c-2c1
InChIInChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/b29-22+
InChIKeyZDWVWKDAWBGPDN-QUPMIFSKSA-N
MW413.59 g/mol
LogP5.35
Rot. Bonds7

About 3-(8-amino-3-imino-6-phenylphenanthridin-5-yl)propyl-diethyl-methylazanium

3-(8-amino-3-imino-6-phenylphenanthridin-5-yl)propyl-diethyl-methylazanium (PubChem CID 11973120) has the molecular formula C27H33N4+ and a molecular weight of 413.59 g/mol. Its IUPAC name is 3-(8-amino-3-imino-6-phenylphenanthridin-5-yl)propyl-diethyl-methylazanium.

Molecular Properties

Compound Name3-(8-amino-3-imino-6-phenylphenanthridin-5-yl)propyl-diethyl-methylazanium
PubChem CID11973120
Molecular FormulaC27H33N4+
Molecular Weight413.59 g/mol
Exact Mass413.27
IUPAC Name3-(8-amino-3-imino-6-phenylphenanthridin-5-yl)propyl-diethyl-methylazanium
SMILES[H]/N=c1\ccc2c3ccc(N)cc3c(-c3ccccc3)n(CCC[N+](C)(CC)CC)c-2c1
InChIInChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/b29-22+
InChIKeyZDWVWKDAWBGPDN-QUPMIFSKSA-N
XLogP5.35
TPSA54.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(8-amino-3-imino-6-phenylphenanthridin-5-yl)propyl-diethyl-methylazanium?
The IUPAC name of 3-(8-amino-3-imino-6-phenylphenanthridin-5-yl)propyl-diethyl-methylazanium (CID 11973120) is 3-(8-amino-3-imino-6-phenylphenanthridin-5-yl)propyl-diethyl-methylazanium.
What is the SMILES notation for 3-(8-amino-3-imino-6-phenylphenanthridin-5-yl)propyl-diethyl-methylazanium?
The canonical SMILES for 3-(8-amino-3-imino-6-phenylphenanthridin-5-yl)propyl-diethyl-methylazanium is [H]/N=c1\ccc2c3ccc(N)cc3c(-c3ccccc3)n(CCC[N+](C)(CC)CC)c-2c1.
What is the InChIKey of 3-(8-amino-3-imino-6-phenylphenanthridin-5-yl)propyl-diethyl-methylazanium?
The InChIKey is ZDWVWKDAWBGPDN-QUPMIFSKSA-N. The full InChI is InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/b29-22+.
What are the key properties of 3-(8-amino-3-imino-6-phenylphenanthridin-5-yl)propyl-diethyl-methylazanium?
3-(8-amino-3-imino-6-phenylphenanthridin-5-yl)propyl-diethyl-methylazanium has a molecular weight of 413.59 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-amino-3-imino-6-phenylphenanthridin-5-yl)propyl-diethyl-methylazanium is sourced from PubChem (CID 11973120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).