5-[(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-9-yl)amino]-N-[4-[2-(4-methyl-2-pyridinyl)pyridin-1-ium-4-yl]butyl]-5-oxopentanimidate

C41H43N6O2+ — CID 102251015

IUPAC5-[(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-9-yl)amino]-N-[4-[2-(4-methyl-2-pyridinyl)pyridin-1-ium-4-yl]butyl]-5-oxopentanimidate
SMILESCC[n+]1c(-c2ccccc2)c2ccc(NC(=O)CCC/C([O-])=N/CCCCc3cc[nH+]c(-c4cc(C)ccn4)c3)cc2c2ccc(N)cc21
InChIInChI=1S/C41H42N6O2/c1-3-47-38-26-31(42)15-17-33(38)35-27-32(16-18-34(35)41(47)30-11-5-4-6-12-30)46-40(49)14-9-13-39(48)45-21-8-7-10-29-20-23-44-37(25-29)36-24-28(2)19-22-43-36/h4-6,11-12,15-20,22-27H,3,7-10,13-14,21H2,1-2H3,(H3,42,45,46,48,49)/p+1
InChIKeyWCWOTBUTTZVYOF-UHFFFAOYSA-O
MW651.84 g/mol
LogP6.62
Rot. Bonds13

About 5-[(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-9-yl)amino]-N-[4-[2-(4-methyl-2-pyridinyl)pyridin-1-ium-4-yl]butyl]-5-oxopentanimidate

5-[(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-9-yl)amino]-N-[4-[2-(4-methyl-2-pyridinyl)pyridin-1-ium-4-yl]butyl]-5-oxopentanimidate (PubChem CID 102251015) has the molecular formula C41H43N6O2+ and a molecular weight of 651.84 g/mol. Its IUPAC name is 5-[(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-9-yl)amino]-N-[4-[2-(4-methyl-2-pyridinyl)pyridin-1-ium-4-yl]butyl]-5-oxopentanimidate.

Molecular Properties

Compound Name5-[(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-9-yl)amino]-N-[4-[2-(4-methyl-2-pyridinyl)pyridin-1-ium-4-yl]butyl]-5-oxopentanimidate
PubChem CID102251015
Molecular FormulaC41H43N6O2+
Molecular Weight651.84 g/mol
Exact Mass651.34
IUPAC Name5-[(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-9-yl)amino]-N-[4-[2-(4-methyl-2-pyridinyl)pyridin-1-ium-4-yl]butyl]-5-oxopentanimidate
SMILESCC[n+]1c(-c2ccccc2)c2ccc(NC(=O)CCC/C([O-])=N/CCCCc3cc[nH+]c(-c4cc(C)ccn4)c3)cc2c2ccc(N)cc21
InChIInChI=1S/C41H42N6O2/c1-3-47-38-26-31(42)15-17-33(38)35-27-32(16-18-34(35)41(47)30-11-5-4-6-12-30)46-40(49)14-9-13-39(48)45-21-8-7-10-29-20-23-44-37(25-29)36-24-28(2)19-22-43-36/h4-6,11-12,15-20,22-27H,3,7-10,13-14,21H2,1-2H3,(H3,42,45,46,48,49)/p+1
InChIKeyWCWOTBUTTZVYOF-UHFFFAOYSA-O
XLogP6.62
TPSA121.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.84
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-[(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-9-yl)amino]-N-[4-[2-(4-methyl-2-pyridinyl)pyridin-1-ium-4-yl]butyl]-5-oxopentanimidate with MolForge

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Related Compounds

N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)-6-(2,5-dioxopyrrol-1-yl)hexanamide bromide
CID 161321437
CID 158293274
CID 158293274
[3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea chloride
CID 11212730
5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;mercury(2+);bromide
CID 67510032
6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-[3-[2-[2-[3-[6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide;bis(yttrium)
CID 160766496
3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate
CID 4923730
4-(4-aminophenyl)-N-phenylbutanamide
CID 19353885
4-(2-pyridin-2-yl-4-pyridinyl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]butanamide
CID 177401230
4-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-(3,5-dimethylphenyl)butanamide
CID 46360070
N-phenazin-2-ylbutanamide
CID 73349412
N-[4-(7-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-phenylbutanamide
CID 121028737
5-(diaminomethylideneamino)-N-(3-formyl-4-methoxyphenyl)pentanamide
CID 131994630

Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-9-yl)amino]-N-[4-[2-(4-methyl-2-pyridinyl)pyridin-1-ium-4-yl]butyl]-5-oxopentanimidate?
The IUPAC name of 5-[(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-9-yl)amino]-N-[4-[2-(4-methyl-2-pyridinyl)pyridin-1-ium-4-yl]butyl]-5-oxopentanimidate (CID 102251015) is 5-[(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-9-yl)amino]-N-[4-[2-(4-methyl-2-pyridinyl)pyridin-1-ium-4-yl]butyl]-5-oxopentanimidate.
What is the SMILES notation for 5-[(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-9-yl)amino]-N-[4-[2-(4-methyl-2-pyridinyl)pyridin-1-ium-4-yl]butyl]-5-oxopentanimidate?
The canonical SMILES for 5-[(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-9-yl)amino]-N-[4-[2-(4-methyl-2-pyridinyl)pyridin-1-ium-4-yl]butyl]-5-oxopentanimidate is CC[n+]1c(-c2ccccc2)c2ccc(NC(=O)CCC/C([O-])=N/CCCCc3cc[nH+]c(-c4cc(C)ccn4)c3)cc2c2ccc(N)cc21.
What is the InChIKey of 5-[(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-9-yl)amino]-N-[4-[2-(4-methyl-2-pyridinyl)pyridin-1-ium-4-yl]butyl]-5-oxopentanimidate?
The InChIKey is WCWOTBUTTZVYOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H42N6O2/c1-3-47-38-26-31(42)15-17-33(38)35-27-32(16-18-34(35)41(47)30-11-5-4-6-12-30)46-40(49)14-9-13-39(48)45-21-8-7-10-29-20-23-44-37(25-29)36-24-28(2)19-22-43-36/h4-6,11-12,15-20,22-27H,3,7-10,13-14,21H2,1-2H3,(H3,42,45,46,48,49)/p+1.
What are the key properties of 5-[(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-9-yl)amino]-N-[4-[2-(4-methyl-2-pyridinyl)pyridin-1-ium-4-yl]butyl]-5-oxopentanimidate?
5-[(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-9-yl)amino]-N-[4-[2-(4-methyl-2-pyridinyl)pyridin-1-ium-4-yl]butyl]-5-oxopentanimidate has a molecular weight of 651.84 g/mol, XLogP of 6.62, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-9-yl)amino]-N-[4-[2-(4-methyl-2-pyridinyl)pyridin-1-ium-4-yl]butyl]-5-oxopentanimidate is sourced from PubChem (CID 102251015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).