N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)-6-(2,5-dioxopyrrol-1-yl)hexanamide bromide

C31H31BrN4O3 — CID 161321437

IUPACN-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)-6-(2,5-dioxopyrrol-1-yl)hexanamide bromide
SMILESCC[n+]1c(-c2ccccc2)c2cc(NC(=O)CCCCCN3C(=O)C=CC3=O)ccc2c2ccc(N)cc21.[Br-]
InChIInChI=1S/C31H30N4O3.BrH/c1-2-34-27-19-22(32)12-14-25(27)24-15-13-23(20-26(24)31(34)21-9-5-3-6-10-21)33-28(36)11-7-4-8-18-35-29(37)16-17-30(35)38;/h3,5-6,9-10,12-17,19-20,32H,2,4,7-8,11,18H2,1H3,(H,33,36);1H
InChIKeySRZDPZNAICILFO-UHFFFAOYSA-N
MW587.52 g/mol
LogP1.98
Rot. Bonds9

About N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)-6-(2,5-dioxopyrrol-1-yl)hexanamide bromide

N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)-6-(2,5-dioxopyrrol-1-yl)hexanamide bromide (PubChem CID 161321437) has the molecular formula C31H31BrN4O3 and a molecular weight of 587.52 g/mol. Its IUPAC name is N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)-6-(2,5-dioxopyrrol-1-yl)hexanamide bromide.

Molecular Properties

Compound NameN-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)-6-(2,5-dioxopyrrol-1-yl)hexanamide bromide
PubChem CID161321437
Molecular FormulaC31H31BrN4O3
Molecular Weight587.52 g/mol
Exact Mass586.16
IUPAC NameN-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)-6-(2,5-dioxopyrrol-1-yl)hexanamide bromide
SMILESCC[n+]1c(-c2ccccc2)c2cc(NC(=O)CCCCCN3C(=O)C=CC3=O)ccc2c2ccc(N)cc21.[Br-]
InChIInChI=1S/C31H30N4O3.BrH/c1-2-34-27-19-22(32)12-14-25(27)24-15-13-23(20-26(24)31(34)21-9-5-3-6-10-21)33-28(36)11-7-4-8-18-35-29(37)16-17-30(35)38;/h3,5-6,9-10,12-17,19-20,32H,2,4,7-8,11,18H2,1H3,(H,33,36);1H
InChIKeySRZDPZNAICILFO-UHFFFAOYSA-N
XLogP1.98
TPSA96.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.52
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)-6-(2,5-dioxopyrrol-1-yl)hexanamide bromide?
The IUPAC name of N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)-6-(2,5-dioxopyrrol-1-yl)hexanamide bromide (CID 161321437) is N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)-6-(2,5-dioxopyrrol-1-yl)hexanamide bromide.
What is the SMILES notation for N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)-6-(2,5-dioxopyrrol-1-yl)hexanamide bromide?
The canonical SMILES for N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)-6-(2,5-dioxopyrrol-1-yl)hexanamide bromide is CC[n+]1c(-c2ccccc2)c2cc(NC(=O)CCCCCN3C(=O)C=CC3=O)ccc2c2ccc(N)cc21.[Br-].
What is the InChIKey of N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)-6-(2,5-dioxopyrrol-1-yl)hexanamide bromide?
The InChIKey is SRZDPZNAICILFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3.BrH/c1-2-34-27-19-22(32)12-14-25(27)24-15-13-23(20-26(24)31(34)21-9-5-3-6-10-21)33-28(36)11-7-4-8-18-35-29(37)16-17-30(35)38;/h3,5-6,9-10,12-17,19-20,32H,2,4,7-8,11,18H2,1H3,(H,33,36);1H.
What are the key properties of N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)-6-(2,5-dioxopyrrol-1-yl)hexanamide bromide?
N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)-6-(2,5-dioxopyrrol-1-yl)hexanamide bromide has a molecular weight of 587.52 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)-6-(2,5-dioxopyrrol-1-yl)hexanamide bromide is sourced from PubChem (CID 161321437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).