2-[3-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;2-[6-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate;ethane

C70H83N8O21S3-5 — CID 161044508

IUPAC2-[3-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;2-[6-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate;ethane
SMILESCC.CC.[H]/N=c1\ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N)c(S(=O)(=O)N(CCCCCNC(=O)OC)CCCCCC(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[H]/N=c1\ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N)cc3oc-2c1S(=O)(=O)N(CCCCCNC(=O)OC)CCCCCC(=O)[O-]
InChIInChI=1S/C33H38N4O12S2.C33H38N4O9S.2C2H6/c1-48-33(42)36-17-7-3-9-19-37(18-8-2-4-12-26(38)39)50(43,44)30-24(34)15-13-22-27(20-10-5-6-11-21(20)32(40)41)23-14-16-25(35)31(51(45,46)47)29(23)49-28(22)30;1-45-33(42)36-17-7-3-9-19-37(18-8-2-4-12-28(38)39)47(43,44)31-26(35)16-15-25-29(22-10-5-6-11-23(22)32(40)41)24-14-13-21(34)20-27(24)46-30(25)31;2*1-2/h5-6,10-11,13-16,35H,2-4,7-9,12,17-19,34H2,1H3,(H,36,42)(H,38,39)(H,40,41)(H,45,46,47);5-6,10-11,13-16,20,35H,2-4,7-9,12,17-19,34H2,1H3,(H,36,42)(H,38,39)(H,40,41);2*1-2H3/p-5/b35-25+;35-26+;;
InChIKeyJPYLIFRVBBQJLU-QYUKRWTASA-I
MW1468.67 g/mol
LogP5.87
Rot. Bonds33

About 2-[3-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;2-[6-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate;ethane

2-[3-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;2-[6-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate;ethane (PubChem CID 161044508) has the molecular formula C70H83N8O21S3-5 and a molecular weight of 1468.67 g/mol. Its IUPAC name is 2-[3-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;2-[6-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate;ethane.

Molecular Properties

Compound Name2-[3-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;2-[6-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate;ethane
PubChem CID161044508
Molecular FormulaC70H83N8O21S3-5
Molecular Weight1468.67 g/mol
Exact Mass1467.49
IUPAC Name2-[3-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;2-[6-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate;ethane
SMILESCC.CC.[H]/N=c1\ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N)c(S(=O)(=O)N(CCCCCNC(=O)OC)CCCCCC(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[H]/N=c1\ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N)cc3oc-2c1S(=O)(=O)N(CCCCCNC(=O)OC)CCCCCC(=O)[O-]
InChIInChI=1S/C33H38N4O12S2.C33H38N4O9S.2C2H6/c1-48-33(42)36-17-7-3-9-19-37(18-8-2-4-12-26(38)39)50(43,44)30-24(34)15-13-22-27(20-10-5-6-11-21(20)32(40)41)23-14-16-25(35)31(51(45,46)47)29(23)49-28(22)30;1-45-33(42)36-17-7-3-9-19-37(18-8-2-4-12-28(38)39)47(43,44)31-26(35)16-15-25-29(22-10-5-6-11-23(22)32(40)41)24-14-13-21(34)20-27(24)46-30(25)31;2*1-2/h5-6,10-11,13-16,35H,2-4,7-9,12,17-19,34H2,1H3,(H,36,42)(H,38,39)(H,40,41)(H,45,46,47);5-6,10-11,13-16,20,35H,2-4,7-9,12,17-19,34H2,1H3,(H,36,42)(H,38,39)(H,40,41);2*1-2H3/p-5/b35-25+;35-26+;;
InChIKeyJPYLIFRVBBQJLU-QYUKRWTASA-I
XLogP5.87
TPSA495.16 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds33
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001468.67
LogP ≤ 55.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

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'}

Analyze 2-[3-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;2-[6-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate;ethane with MolForge

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Related Compounds

2-[6-amino-4-[5-carboxypentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoic acid
CID 59435256
2-[3-amino-4-[5-carboxylatopentyl(heptyl)sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;methane
CID 161073307
2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one
CID 158118313
6-amino-9-(2-carboxyphenyl)-5-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-(3-sulfonatopropyl)sulfamoyl]-3-iminoxanthene-4-sulfonate
CID 59435229
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-sulfonatoxanthen-9-yl]benzoate
CID 59435251
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
2-[3-amino-5-[[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-6-imino-4-sulfonatoxanthen-9-yl]benzoate
CID 59435205
trilithium;3-(3-amino-6-imino-5-sulfo-4-sulfonatoxanthen-9-yl)-4-carboxybenzoate
CID 136679705
3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane
CID 153394194
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
6-amino-9-(2-carboxyphenyl)-3-imino-5-sulfamoylxanthene-4-sulfonate;(2,5-dioxopyrrolidin-1-yl) acetate
CID 159847874
(2,5-dioxopyrrolidin-1-yl) 6-[[6-amino-9-(2-formylphenyl)-3-iminoxanthen-4-yl]sulfonylamino]hexanoate
CID 89041567

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;2-[6-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate;ethane?
The IUPAC name of 2-[3-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;2-[6-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate;ethane (CID 161044508) is 2-[3-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;2-[6-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate;ethane.
What is the SMILES notation for 2-[3-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;2-[6-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate;ethane?
The canonical SMILES for 2-[3-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;2-[6-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate;ethane is CC.CC.[H]/N=c1\ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N)c(S(=O)(=O)N(CCCCCNC(=O)OC)CCCCCC(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[H]/N=c1\ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N)cc3oc-2c1S(=O)(=O)N(CCCCCNC(=O)OC)CCCCCC(=O)[O-].
What is the InChIKey of 2-[3-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;2-[6-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate;ethane?
The InChIKey is JPYLIFRVBBQJLU-QYUKRWTASA-I. The full InChI is InChI=1S/C33H38N4O12S2.C33H38N4O9S.2C2H6/c1-48-33(42)36-17-7-3-9-19-37(18-8-2-4-12-26(38)39)50(43,44)30-24(34)15-13-22-27(20-10-5-6-11-21(20)32(40)41)23-14-16-25(35)31(51(45,46)47)29(23)49-28(22)30;1-45-33(42)36-17-7-3-9-19-37(18-8-2-4-12-28(38)39)47(43,44)31-26(35)16-15-25-29(22-10-5-6-11-23(22)32(40)41)24-14-13-21(34)20-27(24)46-30(25)31;2*1-2/h5-6,10-11,13-16,35H,2-4,7-9,12,17-19,34H2,1H3,(H,36,42)(H,38,39)(H,40,41)(H,45,46,47);5-6,10-11,13-16,20,35H,2-4,7-9,12,17-19,34H2,1H3,(H,36,42)(H,38,39)(H,40,41);2*1-2H3/p-5/b35-25+;35-26+;;.
What are the key properties of 2-[3-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;2-[6-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate;ethane?
2-[3-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;2-[6-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate;ethane has a molecular weight of 1468.67 g/mol, XLogP of 5.87, 33 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;2-[6-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate;ethane is sourced from PubChem (CID 161044508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).