[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride

C30H35ClN4O4 — CID 53235883

IUPAC[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCCCCCN)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.[Cl-]
InChIInChI=1S/C30H34N4O4.ClH/c1-33(2)20-9-12-23-26(17-20)38-27-18-21(34(3)4)10-13-24(27)28(23)22-11-8-19(16-25(22)30(36)37)29(35)32-15-7-5-6-14-31;/h8-13,16-18H,5-7,14-15,31H2,1-4H3,(H-,32,35,36,37);1H
InChIKeyGXWBJLNGNKBSRI-UHFFFAOYSA-N
MW551.09 g/mol
LogP0.86
Rot. Bonds9

About [9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride

[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride (PubChem CID 53235883) has the molecular formula C30H35ClN4O4 and a molecular weight of 551.09 g/mol. Its IUPAC name is [9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
PubChem CID53235883
Molecular FormulaC30H35ClN4O4
Molecular Weight551.09 g/mol
Exact Mass550.23
IUPAC Name[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCCCCCN)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.[Cl-]
InChIInChI=1S/C30H34N4O4.ClH/c1-33(2)20-9-12-23-26(17-20)38-27-18-21(34(3)4)10-13-24(27)28(23)22-11-8-19(16-25(22)30(36)37)29(35)32-15-7-5-6-14-31;/h8-13,16-18H,5-7,14-15,31H2,1-4H3,(H-,32,35,36,37);1H
InChIKeyGXWBJLNGNKBSRI-UHFFFAOYSA-N
XLogP0.86
TPSA111.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.09
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

[9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11671607
[9-[2-carboxy-4-[[7-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 131709270
[9-[2-carboxy-4-[5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 89003496
5-(6-azidohexylcarbamoyl)-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 155920560
[9-[4-[[(5S)-5-amino-6-[[(5S)-6-amino-5-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 16677969
[9-[4-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 172945155
[9-[2-carboxy-4-[[11-[hydroxy(naphthalen-1-yloxy)phosphoryl]oxy-11-oxoundecyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11216615
[9-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 91757896
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(ethylcarbamoyl)benzoate
CID 177387612
[9-[2-carboxy-5-[2-(2-hexoxyethoxy)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 154700563
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[10-[ethoxy(fluoro)phosphoryl]decylcarbamoyl]benzoate
CID 139035304
5-[2-(2-carboxyethyldisulfanyl)ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 21028180

Frequently Asked Questions

What is the IUPAC name of [9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride?
The IUPAC name of [9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride (CID 53235883) is [9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride.
What is the SMILES notation for [9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride?
The canonical SMILES for [9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride is CN(C)c1ccc2c(-c3ccc(C(=O)NCCCCCN)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.[Cl-].
What is the InChIKey of [9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride?
The InChIKey is GXWBJLNGNKBSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4.ClH/c1-33(2)20-9-12-23-26(17-20)38-27-18-21(34(3)4)10-13-24(27)28(23)22-11-8-19(16-25(22)30(36)37)29(35)32-15-7-5-6-14-31;/h8-13,16-18H,5-7,14-15,31H2,1-4H3,(H-,32,35,36,37);1H.
What are the key properties of [9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride?
[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride has a molecular weight of 551.09 g/mol, XLogP of 0.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride is sourced from PubChem (CID 53235883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).