[9-[2-carboxy-5-[2-[2-[5-(methanesulfonamido)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C35H45N4O8S+ — CID 166625061

IUPAC[9-[2-carboxy-5-[2-[2-[5-(methanesulfonamido)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3cc(C(=O)NCCOCCOCCCCCNS(C)(=O)=O)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C35H44N4O8S/c1-38(2)25-10-13-28-31(22-25)47-32-23-26(39(3)4)11-14-29(32)33(28)30-21-24(9-12-27(30)35(41)42)34(40)36-16-18-46-20-19-45-17-8-6-7-15-37-48(5,43)44/h9-14,21-23,37H,6-8,15-20H2,1-5H3,(H-,36,40,41,42)/p+1
InChIKeyAKUULRQTVFOLNZ-UHFFFAOYSA-O
MW681.83 g/mol
LogP3.48
Rot. Bonds17

About [9-[2-carboxy-5-[2-[2-[5-(methanesulfonamido)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[2-carboxy-5-[2-[2-[5-(methanesulfonamido)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 166625061) has the molecular formula C35H45N4O8S+ and a molecular weight of 681.83 g/mol. Its IUPAC name is [9-[2-carboxy-5-[2-[2-[5-(methanesulfonamido)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[2-carboxy-5-[2-[2-[5-(methanesulfonamido)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID166625061
Molecular FormulaC35H45N4O8S+
Molecular Weight681.83 g/mol
Exact Mass681.30
IUPAC Name[9-[2-carboxy-5-[2-[2-[5-(methanesulfonamido)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3cc(C(=O)NCCOCCOCCCCCNS(C)(=O)=O)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C35H44N4O8S/c1-38(2)25-10-13-28-31(22-25)47-32-23-26(39(3)4)11-14-29(32)33(28)30-21-24(9-12-27(30)35(41)42)34(40)36-16-18-46-20-19-45-17-8-6-7-15-37-48(5,43)44/h9-14,21-23,37H,6-8,15-20H2,1-5H3,(H-,36,40,41,42)/p+1
InChIKeyAKUULRQTVFOLNZ-UHFFFAOYSA-O
XLogP3.48
TPSA150.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.83
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Rhodamine B Stearate
CID 61398
2-[3-(Dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-[2-[2-[[1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate
CID 166628357
Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, ethyl sulfate (1:1)
CID 65207
6-Carboxytetramethylrhodamine
CID 2762604
2-[3-(Dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[10-[ethoxy(fluoro)phosphoryl]decanoylamino]pentylcarbamoyl]benzoate
CID 57400427
2-[3-(Dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[(6-methoxy-6-oxohexyl)carbamoyl]benzoate
CID 118722312
TAMRA alkyne, 5-isomer
CID 44123594
Xanthylium, 9-(2,5-dicarboxyphenyl)-3,6-bis(diethylamino)-, inner salt, sodium salt (1:1)
CID 23716983
2-(6-(Dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)-5-((10-(ethoxyfluorophosphoryl)decyl)carbamoyl)benzoate
CID 139035304
[9-[2-Carboxy-5-[2-[2-[5-(trifluoromethylsulfonylamino)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
CID 166625058
[9-[2-Carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58905807
[9-[4-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 45272770

Frequently Asked Questions

What is the IUPAC name of [9-[2-carboxy-5-[2-[2-[5-(methanesulfonamido)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[2-carboxy-5-[2-[2-[5-(methanesulfonamido)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 166625061) is [9-[2-carboxy-5-[2-[2-[5-(methanesulfonamido)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[2-carboxy-5-[2-[2-[5-(methanesulfonamido)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[2-carboxy-5-[2-[2-[5-(methanesulfonamido)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3cc(C(=O)NCCOCCOCCCCCNS(C)(=O)=O)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-[2-carboxy-5-[2-[2-[5-(methanesulfonamido)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is AKUULRQTVFOLNZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H44N4O8S/c1-38(2)25-10-13-28-31(22-25)47-32-23-26(39(3)4)11-14-29(32)33(28)30-21-24(9-12-27(30)35(41)42)34(40)36-16-18-46-20-19-45-17-8-6-7-15-37-48(5,43)44/h9-14,21-23,37H,6-8,15-20H2,1-5H3,(H-,36,40,41,42)/p+1.
What are the key properties of [9-[2-carboxy-5-[2-[2-[5-(methanesulfonamido)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[2-carboxy-5-[2-[2-[5-(methanesulfonamido)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 681.83 g/mol, XLogP of 3.48, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-carboxy-5-[2-[2-[5-(methanesulfonamido)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 166625061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).