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

C46H43N5O18S2-2 — CID 59435205

IUPAC2-[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
SMILES[H]/N=c1\ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)Nc1ccc(N(CC(=O)OC)CC(=O)OC)c(OCCOc2ccccc2N(CC(=O)OC)CC(=O)OC)c1
InChIInChI=1S/C46H45N5O18S2/c1-63-37(52)22-50(23-38(53)64-2)33-11-7-8-12-35(33)67-19-20-68-36-21-26(13-18-34(36)51(24-39(54)65-3)25-40(55)66-4)49-70(58,59)44-31(47)16-14-29-41(27-9-5-6-10-28(27)46(56)57)30-15-17-32(48)45(71(60,61)62)43(30)69-42(29)44/h5-18,21,47,49H,19-20,22-25,48H2,1-4H3,(H,56,57)(H,60,61,62)/p-2/b47-31+
InChIKeyZBGBPDVCNVYIAI-UJVUWTAUSA-L
MW1018.00 g/mol
LogP2.10
Rot. Bonds21

About 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

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 (PubChem CID 59435205) has the molecular formula C46H43N5O18S2-2 and a molecular weight of 1018.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID59435205
Molecular FormulaC46H43N5O18S2-2
Molecular Weight1018.00 g/mol
Exact Mass1017.21
IUPAC Name2-[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
SMILES[H]/N=c1\ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)Nc1ccc(N(CC(=O)OC)CC(=O)OC)c(OCCOc2ccccc2N(CC(=O)OC)CC(=O)OC)c1
InChIInChI=1S/C46H45N5O18S2/c1-63-37(52)22-50(23-38(53)64-2)33-11-7-8-12-35(33)67-19-20-68-36-21-26(13-18-34(36)51(24-39(54)65-3)25-40(55)66-4)49-70(58,59)44-31(47)16-14-29-41(27-9-5-6-10-28(27)46(56)57)30-15-17-32(48)45(71(60,61)62)43(30)69-42(29)44/h5-18,21,47,49H,19-20,22-25,48H2,1-4H3,(H,56,57)(H,60,61,62)/p-2/b47-31+
InChIKeyZBGBPDVCNVYIAI-UJVUWTAUSA-L
XLogP2.10
TPSA336.65 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.00
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid
CID 173479267
2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one
CID 158118313
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-[[4-[bis(carboxymethyl)amino]-3-hydroxyphenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid
CID 173479720
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
6-amino-9-(2-carboxyphenyl)-3-imino-5-sulfamoylxanthene-4-sulfonate;(2,5-dioxopyrrolidin-1-yl) acetate
CID 159847874
dilithium;3-amino-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6-iminoxanthene-4,5-disulfonate
CID 135564337
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-methoxycarbonylbenzoic acid
CID 23543053
2-[3-[3-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-ium-1-ylidene]-6-[3-[[3-[2-[2-(diethylamino)phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-yl]xanthen-9-yl]benzoate
CID 156625861
2-(3-amino-6-imino-4-sulfamoyl-5-sulfoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate
CID 159847875
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 58992392
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-5-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]anilino]methyl]-3-methylbenzoate
CID 156625871

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=c1\ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)Nc1ccc(N(CC(=O)OC)CC(=O)OC)c(OCCOc2ccccc2N(CC(=O)OC)CC(=O)OC)c1.
What is the InChIKey of 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?
The InChIKey is ZBGBPDVCNVYIAI-UJVUWTAUSA-L. The full InChI is InChI=1S/C46H45N5O18S2/c1-63-37(52)22-50(23-38(53)64-2)33-11-7-8-12-35(33)67-19-20-68-36-21-26(13-18-34(36)51(24-39(54)65-3)25-40(55)66-4)49-70(58,59)44-31(47)16-14-29-41(27-9-5-6-10-28(27)46(56)57)30-15-17-32(48)45(71(60,61)62)43(30)69-42(29)44/h5-18,21,47,49H,19-20,22-25,48H2,1-4H3,(H,56,57)(H,60,61,62)/p-2/b47-31+.
What are the key properties of 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?
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 has a molecular weight of 1018.00 g/mol, XLogP of 2.10, 21 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59435205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).