[9-[2-carboxy-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C40H42N7O7+ — CID 172643408

IUPAC[9-[2-carboxy-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c1
InChIInChI=1S/C40H41N7O7/c1-46(2)25-8-11-28-31(19-25)54-32-20-26(47(3)4)9-12-29(32)35(28)30-18-23(7-10-27(30)39(49)50)38(48)43-13-14-53-36-33(51-5)16-22(17-34(36)52-6)15-24-21-44-40(42)45-37(24)41/h7-12,16-21H,13-15H2,1-6H3,(H5-,41,42,43,44,45,48,49,50)/p+1
InChIKeyJYRINKWAGFHPTL-UHFFFAOYSA-O
MW732.82 g/mol
LogP4.37
Rot. Bonds12

About [9-[2-carboxy-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[2-carboxy-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 172643408) has the molecular formula C40H42N7O7+ and a molecular weight of 732.82 g/mol. Its IUPAC name is [9-[2-carboxy-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[2-carboxy-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID172643408
Molecular FormulaC40H42N7O7+
Molecular Weight732.82 g/mol
Exact Mass732.31
IUPAC Name[9-[2-carboxy-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c1
InChIInChI=1S/C40H41N7O7/c1-46(2)25-8-11-28-31(19-25)54-32-20-26(47(3)4)9-12-29(32)35(28)30-18-23(7-10-27(30)39(49)50)38(48)43-13-14-53-36-33(51-5)16-22(17-34(36)52-6)15-24-21-44-40(42)45-37(24)41/h7-12,16-21H,13-15H2,1-6H3,(H5-,41,42,43,44,45,48,49,50)/p+1
InChIKeyJYRINKWAGFHPTL-UHFFFAOYSA-O
XLogP4.37
TPSA191.30 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.82
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-[2-carboxy-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[2-carboxy-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 172643408) is [9-[2-carboxy-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[2-carboxy-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[2-carboxy-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c1.
What is the InChIKey of [9-[2-carboxy-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is JYRINKWAGFHPTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H41N7O7/c1-46(2)25-8-11-28-31(19-25)54-32-20-26(47(3)4)9-12-29(32)35(28)30-18-23(7-10-27(30)39(49)50)38(48)43-13-14-53-36-33(51-5)16-22(17-34(36)52-6)15-24-21-44-40(42)45-37(24)41/h7-12,16-21H,13-15H2,1-6H3,(H5-,41,42,43,44,45,48,49,50)/p+1.
What are the key properties of [9-[2-carboxy-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[2-carboxy-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 732.82 g/mol, XLogP of 4.37, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-carboxy-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 172643408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).