3-[[9-[2-(4-acetylpiperidine-1-carbonyl)phenyl]-6-(3-sulfopropylimino)xanthen-3-yl]amino]propane-1-sulfonic acid

C33H37N3O9S2 — CID 170260901

IUPAC3-[[9-[2-(4-acetylpiperidine-1-carbonyl)phenyl]-6-(3-sulfopropylimino)xanthen-3-yl]amino]propane-1-sulfonic acid
SMILESCC(=O)C1CCN(C(=O)c2ccccc2-c2c3cc/c(=N\CCCS(=O)(=O)O)cc-3oc3cc(NCCCS(=O)(=O)O)ccc23)CC1
InChIInChI=1S/C33H37N3O9S2/c1-22(37)23-12-16-36(17-13-23)33(38)27-7-3-2-6-26(27)32-28-10-8-24(34-14-4-18-46(39,40)41)20-30(28)45-31-21-25(9-11-29(31)32)35-15-5-19-47(42,43)44/h2-3,6-11,20-21,23,34H,4-5,12-19H2,1H3,(H,39,40,41)(H,42,43,44)/b35-25+
InChIKeyYCGHEKKTOAKCML-KVQDIILNSA-N
MW683.81 g/mol
LogP4.51
Rot. Bonds12

About 3-[[9-[2-(4-acetylpiperidine-1-carbonyl)phenyl]-6-(3-sulfopropylimino)xanthen-3-yl]amino]propane-1-sulfonic acid

3-[[9-[2-(4-acetylpiperidine-1-carbonyl)phenyl]-6-(3-sulfopropylimino)xanthen-3-yl]amino]propane-1-sulfonic acid (PubChem CID 170260901) has the molecular formula C33H37N3O9S2 and a molecular weight of 683.81 g/mol. Its IUPAC name is 3-[[9-[2-(4-acetylpiperidine-1-carbonyl)phenyl]-6-(3-sulfopropylimino)xanthen-3-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[9-[2-(4-acetylpiperidine-1-carbonyl)phenyl]-6-(3-sulfopropylimino)xanthen-3-yl]amino]propane-1-sulfonic acid
PubChem CID170260901
Molecular FormulaC33H37N3O9S2
Molecular Weight683.81 g/mol
Exact Mass683.20
IUPAC Name3-[[9-[2-(4-acetylpiperidine-1-carbonyl)phenyl]-6-(3-sulfopropylimino)xanthen-3-yl]amino]propane-1-sulfonic acid
SMILESCC(=O)C1CCN(C(=O)c2ccccc2-c2c3cc/c(=N\CCCS(=O)(=O)O)cc-3oc3cc(NCCCS(=O)(=O)O)ccc23)CC1
InChIInChI=1S/C33H37N3O9S2/c1-22(37)23-12-16-36(17-13-23)33(38)27-7-3-2-6-26(27)32-28-10-8-24(34-14-4-18-46(39,40)41)20-30(28)45-31-21-25(9-11-29(31)32)35-15-5-19-47(42,43)44/h2-3,6-11,20-21,23,34H,4-5,12-19H2,1H3,(H,39,40,41)(H,42,43,44)/b35-25+
InChIKeyYCGHEKKTOAKCML-KVQDIILNSA-N
XLogP4.51
TPSA183.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.81
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylimino)xanthen-9-yl]benzoic acid
CID 71723353
1-[2-[3-(4-methylpiperazin-1-yl)-6-[2-[methyl(propyl)amino]ethylimino]xanthen-9-yl]benzoyl]piperidine-4-carboxylic acid
CID 90382296
butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride
CID 68796811
2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane
CID 142832415
[9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecylazanium;methane
CID 158489804
2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylimino)xanthen-9-yl]benzoic acid;hydrochloride
CID 71723069
[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 122632683
[6-(diethylamino)-9-[2-[4-[6-oxo-6-[[(2R)-1-oxo-1-(5-oxohexylamino)-3-sulfopropan-2-yl]amino]hexanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 59523143
[6-(diethylamino)-9-[2-[4-[4-[4-(diethylamino)anilino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 102150491
2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 21301968
bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane
CID 139595415
[9-[2-[3-carboxypropyl(methyl)carbamoyl]phenyl]-6-[2-(4-sulfophenyl)ethylamino]xanthen-3-ylidene]-[2-(4-sulfophenyl)ethyl]azanium
CID 153443735

Frequently Asked Questions

What is the IUPAC name of 3-[[9-[2-(4-acetylpiperidine-1-carbonyl)phenyl]-6-(3-sulfopropylimino)xanthen-3-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[9-[2-(4-acetylpiperidine-1-carbonyl)phenyl]-6-(3-sulfopropylimino)xanthen-3-yl]amino]propane-1-sulfonic acid (CID 170260901) is 3-[[9-[2-(4-acetylpiperidine-1-carbonyl)phenyl]-6-(3-sulfopropylimino)xanthen-3-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[9-[2-(4-acetylpiperidine-1-carbonyl)phenyl]-6-(3-sulfopropylimino)xanthen-3-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[9-[2-(4-acetylpiperidine-1-carbonyl)phenyl]-6-(3-sulfopropylimino)xanthen-3-yl]amino]propane-1-sulfonic acid is CC(=O)C1CCN(C(=O)c2ccccc2-c2c3cc/c(=N\CCCS(=O)(=O)O)cc-3oc3cc(NCCCS(=O)(=O)O)ccc23)CC1.
What is the InChIKey of 3-[[9-[2-(4-acetylpiperidine-1-carbonyl)phenyl]-6-(3-sulfopropylimino)xanthen-3-yl]amino]propane-1-sulfonic acid?
The InChIKey is YCGHEKKTOAKCML-KVQDIILNSA-N. The full InChI is InChI=1S/C33H37N3O9S2/c1-22(37)23-12-16-36(17-13-23)33(38)27-7-3-2-6-26(27)32-28-10-8-24(34-14-4-18-46(39,40)41)20-30(28)45-31-21-25(9-11-29(31)32)35-15-5-19-47(42,43)44/h2-3,6-11,20-21,23,34H,4-5,12-19H2,1H3,(H,39,40,41)(H,42,43,44)/b35-25+.
What are the key properties of 3-[[9-[2-(4-acetylpiperidine-1-carbonyl)phenyl]-6-(3-sulfopropylimino)xanthen-3-yl]amino]propane-1-sulfonic acid?
3-[[9-[2-(4-acetylpiperidine-1-carbonyl)phenyl]-6-(3-sulfopropylimino)xanthen-3-yl]amino]propane-1-sulfonic acid has a molecular weight of 683.81 g/mol, XLogP of 4.51, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-[2-(4-acetylpiperidine-1-carbonyl)phenyl]-6-(3-sulfopropylimino)xanthen-3-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 170260901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).