7-[3-[[4-imino-3-[(4-oxocyclohexyl)methylidene]-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-ium-7-yl]methyl]phenyl]-N-tridecylhept-6-ynamide

C52H64N5O2+ — CID 164592340

IUPAC7-[3-[[4-imino-3-[(4-oxocyclohexyl)methylidene]-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-ium-7-yl]methyl]phenyl]-N-tridecylhept-6-ynamide
SMILES[H]/N=C1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3cccc(C#CCCCCC(=O)NCCCCCCCCCCCCC)c3)c2N=C/[N+]1=C\C1CCC(=O)CC1
InChIInChI=1S/C52H63N5O2/c1-2-3-4-5-6-7-8-9-10-13-22-36-54-47(59)31-21-12-11-16-24-41-25-23-26-43(37-41)39-57-50(45-29-19-15-20-30-45)48(44-27-17-14-18-28-44)49-51(53)56(40-55-52(49)57)38-42-32-34-46(58)35-33-42/h14-15,17-20,23,25-30,37-38,40,42,53H,2-13,21-22,31-36,39H2,1H3/p+1/b53-51-,56-38+
InChIKeyUEPYGXKAKSEBNU-MOEVEKBJSA-O
MW791.12 g/mol
LogP12.05
Rot. Bonds21

About 7-[3-[[4-imino-3-[(4-oxocyclohexyl)methylidene]-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-ium-7-yl]methyl]phenyl]-N-tridecylhept-6-ynamide

7-[3-[[4-imino-3-[(4-oxocyclohexyl)methylidene]-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-ium-7-yl]methyl]phenyl]-N-tridecylhept-6-ynamide (PubChem CID 164592340) has the molecular formula C52H64N5O2+ and a molecular weight of 791.12 g/mol. Its IUPAC name is 7-[3-[[4-imino-3-[(4-oxocyclohexyl)methylidene]-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-ium-7-yl]methyl]phenyl]-N-tridecylhept-6-ynamide.

Molecular Properties

Compound Name7-[3-[[4-imino-3-[(4-oxocyclohexyl)methylidene]-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-ium-7-yl]methyl]phenyl]-N-tridecylhept-6-ynamide
PubChem CID164592340
Molecular FormulaC52H64N5O2+
Molecular Weight791.12 g/mol
Exact Mass790.51
IUPAC Name7-[3-[[4-imino-3-[(4-oxocyclohexyl)methylidene]-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-ium-7-yl]methyl]phenyl]-N-tridecylhept-6-ynamide
SMILES[H]/N=C1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3cccc(C#CCCCCC(=O)NCCCCCCCCCCCCC)c3)c2N=C/[N+]1=C\C1CCC(=O)CC1
InChIInChI=1S/C52H63N5O2/c1-2-3-4-5-6-7-8-9-10-13-22-36-54-47(59)31-21-12-11-16-24-41-25-23-26-43(37-41)39-57-50(45-29-19-15-20-30-45)48(44-27-17-14-18-28-44)49-51(53)56(40-55-52(49)57)38-42-32-34-46(58)35-33-42/h14-15,17-20,23,25-30,37-38,40,42,53H,2-13,21-22,31-36,39H2,1H3/p+1/b53-51-,56-38+
InChIKeyUEPYGXKAKSEBNU-MOEVEKBJSA-O
XLogP12.05
TPSA90.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.12
LogP ≤ 512.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[[4-imino-3-[(4-oxocyclohexyl)methylidene]-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-ium-7-yl]methyl]phenyl]-N-tridecylhept-6-ynamide?
The IUPAC name of 7-[3-[[4-imino-3-[(4-oxocyclohexyl)methylidene]-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-ium-7-yl]methyl]phenyl]-N-tridecylhept-6-ynamide (CID 164592340) is 7-[3-[[4-imino-3-[(4-oxocyclohexyl)methylidene]-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-ium-7-yl]methyl]phenyl]-N-tridecylhept-6-ynamide.
What is the SMILES notation for 7-[3-[[4-imino-3-[(4-oxocyclohexyl)methylidene]-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-ium-7-yl]methyl]phenyl]-N-tridecylhept-6-ynamide?
The canonical SMILES for 7-[3-[[4-imino-3-[(4-oxocyclohexyl)methylidene]-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-ium-7-yl]methyl]phenyl]-N-tridecylhept-6-ynamide is [H]/N=C1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3cccc(C#CCCCCC(=O)NCCCCCCCCCCCCC)c3)c2N=C/[N+]1=C\C1CCC(=O)CC1.
What is the InChIKey of 7-[3-[[4-imino-3-[(4-oxocyclohexyl)methylidene]-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-ium-7-yl]methyl]phenyl]-N-tridecylhept-6-ynamide?
The InChIKey is UEPYGXKAKSEBNU-MOEVEKBJSA-O. The full InChI is InChI=1S/C52H63N5O2/c1-2-3-4-5-6-7-8-9-10-13-22-36-54-47(59)31-21-12-11-16-24-41-25-23-26-43(37-41)39-57-50(45-29-19-15-20-30-45)48(44-27-17-14-18-28-44)49-51(53)56(40-55-52(49)57)38-42-32-34-46(58)35-33-42/h14-15,17-20,23,25-30,37-38,40,42,53H,2-13,21-22,31-36,39H2,1H3/p+1/b53-51-,56-38+.
What are the key properties of 7-[3-[[4-imino-3-[(4-oxocyclohexyl)methylidene]-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-ium-7-yl]methyl]phenyl]-N-tridecylhept-6-ynamide?
7-[3-[[4-imino-3-[(4-oxocyclohexyl)methylidene]-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-ium-7-yl]methyl]phenyl]-N-tridecylhept-6-ynamide has a molecular weight of 791.12 g/mol, XLogP of 12.05, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[4-imino-3-[(4-oxocyclohexyl)methylidene]-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-ium-7-yl]methyl]phenyl]-N-tridecylhept-6-ynamide is sourced from PubChem (CID 164592340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).