2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]carbamoyl]benzoic acid

C34H35N5O16S3 — CID 90690488

IUPAC2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]carbamoyl]benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)NCCCCCC(=O)On4c(O)ccc4O)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)NCCCS(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C34H35N5O16S3/c35-23-10-8-20-28(21-9-11-24(36)32(58(51,52)53)30(21)54-29(20)31(23)57(49,50)38-15-4-16-56(46,47)48)19-7-6-18(17-22(19)34(44)45)33(43)37-14-3-1-2-5-27(42)55-39-25(40)12-13-26(39)41/h6-13,17,36,38,40-41H,1-5,14-16,35H2,(H,37,43)(H,44,45)(H,46,47,48)(H,51,52,53)/b36-24+
InChIKeyRWWVOQOWQYZHIG-XBQJKBNESA-N
MW865.87 g/mol
LogP1.93
Rot. Bonds17

About 2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]carbamoyl]benzoic acid

2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]carbamoyl]benzoic acid (PubChem CID 90690488) has the molecular formula C34H35N5O16S3 and a molecular weight of 865.87 g/mol. Its IUPAC name is 2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]carbamoyl]benzoic acid
PubChem CID90690488
Molecular FormulaC34H35N5O16S3
Molecular Weight865.87 g/mol
Exact Mass865.12
IUPAC Name2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]carbamoyl]benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)NCCCCCC(=O)On4c(O)ccc4O)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)NCCCS(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C34H35N5O16S3/c35-23-10-8-20-28(21-9-11-24(36)32(58(51,52)53)30(21)54-29(20)31(23)57(49,50)38-15-4-16-56(46,47)48)19-7-6-18(17-22(19)34(44)45)33(43)37-14-3-1-2-5-27(42)55-39-25(40)12-13-26(39)41/h6-13,17,36,38,40-41H,1-5,14-16,35H2,(H,37,43)(H,44,45)(H,46,47,48)(H,51,52,53)/b36-24+
InChIKeyRWWVOQOWQYZHIG-XBQJKBNESA-N
XLogP1.93
TPSA356.01 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.87
LogP ≤ 51.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

6-amino-9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-3-imino-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate
CID 59347941
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 58992392
5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid
CID 129238966
[6-amino-9-(2,4-dicarboxyphenyl)-4-sulfo-5-(3-sulfopropylsulfamoyl)xanthen-3-ylidene]azanium;methane;2,2,2-trifluoroacetate
CID 158723642
2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid
CID 59435252
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylcarbamoyl]benzoic acid
CID 118000444
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid
CID 134217073
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-methoxycarbonylbenzoic acid
CID 23543053
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-oxo-1-pyrazol-1-yl-3-sulfopropan-2-yl)carbamoyl]benzoic acid
CID 140826967
2-[3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-(3-sulfopropyl)sulfamoyl]-6-imino-5-sulfoxanthen-9-yl]benzoic acid
CID 59435230
3-amino-9-[2-formyl-4-(prop-2-ynylcarbamoyl)phenyl]-6-iminoxanthene-4,5-disulfonic acid
CID 137482660
trilithium;3-(3-amino-6-imino-5-sulfo-4-sulfonatoxanthen-9-yl)-4-carboxybenzoate
CID 136679705

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]carbamoyl]benzoic acid (CID 90690488) is 2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]carbamoyl]benzoic acid is [H]/N=c1\ccc2c(-c3ccc(C(=O)NCCCCCC(=O)On4c(O)ccc4O)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)NCCCS(=O)(=O)O)c3oc-2c1S(=O)(=O)O.
What is the InChIKey of 2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]carbamoyl]benzoic acid?
The InChIKey is RWWVOQOWQYZHIG-XBQJKBNESA-N. The full InChI is InChI=1S/C34H35N5O16S3/c35-23-10-8-20-28(21-9-11-24(36)32(58(51,52)53)30(21)54-29(20)31(23)57(49,50)38-15-4-16-56(46,47)48)19-7-6-18(17-22(19)34(44)45)33(43)37-14-3-1-2-5-27(42)55-39-25(40)12-13-26(39)41/h6-13,17,36,38,40-41H,1-5,14-16,35H2,(H,37,43)(H,44,45)(H,46,47,48)(H,51,52,53)/b36-24+.
What are the key properties of 2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]carbamoyl]benzoic acid?
2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]carbamoyl]benzoic acid has a molecular weight of 865.87 g/mol, XLogP of 1.93, 17 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]carbamoyl]benzoic acid is sourced from PubChem (CID 90690488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).