9-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidene-5-sulfoxanthene-4-sulfonate

C56H84N4O23S2 — CID 58114817

IUPAC9-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidene-5-sulfoxanthene-4-sulfonate
SMILESCCNc1ccc2c(-c3ccccc3C(=O)N(C)CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)c3cc/c(=[NH+]\CC)c(S(=O)(=O)O)c-3oc2c1S(=O)(=O)[O-]
InChIInChI=1S/C56H84N4O23S2/c1-4-57-47-14-12-45-51(46-13-15-48(58-5-2)55(85(68,69)70)53(46)83-52(45)54(47)84(65,66)67)43-9-6-7-10-44(43)56(64)60(3)18-8-11-49(61)59-17-20-72-22-24-74-26-28-76-30-32-78-34-36-80-38-40-82-42-41-81-39-37-79-35-33-77-31-29-75-27-25-73-23-21-71-19-16-50(62)63/h6-7,9-10,12-15,57H,4-5,8,11,16-42H2,1-3H3,(H,59,61)(H,62,63)(H,65,66,67)(H,68,69,70)/b58-48+
InChIKeySBZBVZJIAVZXMT-BINQCOMASA-N
MW1245.43 g/mol
LogP1.43
Rot. Bonds50

About 9-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidene-5-sulfoxanthene-4-sulfonate

9-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidene-5-sulfoxanthene-4-sulfonate (PubChem CID 58114817) has the molecular formula C56H84N4O23S2 and a molecular weight of 1245.43 g/mol. Its IUPAC name is 9-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidene-5-sulfoxanthene-4-sulfonate.

Molecular Properties

Compound Name9-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidene-5-sulfoxanthene-4-sulfonate
PubChem CID58114817
Molecular FormulaC56H84N4O23S2
Molecular Weight1245.43 g/mol
Exact Mass1244.50
IUPAC Name9-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidene-5-sulfoxanthene-4-sulfonate
SMILESCCNc1ccc2c(-c3ccccc3C(=O)N(C)CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)c3cc/c(=[NH+]\CC)c(S(=O)(=O)O)c-3oc2c1S(=O)(=O)[O-]
InChIInChI=1S/C56H84N4O23S2/c1-4-57-47-14-12-45-51(46-13-15-48(58-5-2)55(85(68,69)70)53(46)83-52(45)54(47)84(65,66)67)43-9-6-7-10-44(43)56(64)60(3)18-8-11-49(61)59-17-20-72-22-24-74-26-28-76-30-32-78-34-36-80-38-40-82-42-41-81-39-37-79-35-33-77-31-29-75-27-25-73-23-21-71-19-16-50(62)63/h6-7,9-10,12-15,57H,4-5,8,11,16-42H2,1-3H3,(H,59,61)(H,62,63)(H,65,66,67)(H,68,69,70)/b58-48+
InChIKeySBZBVZJIAVZXMT-BINQCOMASA-N
XLogP1.43
TPSA348.18 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds50
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001245.43
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

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'}

Analyze 9-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidene-5-sulfoxanthene-4-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidene-5-sulfoxanthene-4-sulfonate?
The IUPAC name of 9-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidene-5-sulfoxanthene-4-sulfonate (CID 58114817) is 9-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidene-5-sulfoxanthene-4-sulfonate.
What is the SMILES notation for 9-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidene-5-sulfoxanthene-4-sulfonate?
The canonical SMILES for 9-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidene-5-sulfoxanthene-4-sulfonate is CCNc1ccc2c(-c3ccccc3C(=O)N(C)CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)c3cc/c(=[NH+]\CC)c(S(=O)(=O)O)c-3oc2c1S(=O)(=O)[O-].
What is the InChIKey of 9-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidene-5-sulfoxanthene-4-sulfonate?
The InChIKey is SBZBVZJIAVZXMT-BINQCOMASA-N. The full InChI is InChI=1S/C56H84N4O23S2/c1-4-57-47-14-12-45-51(46-13-15-48(58-5-2)55(85(68,69)70)53(46)83-52(45)54(47)84(65,66)67)43-9-6-7-10-44(43)56(64)60(3)18-8-11-49(61)59-17-20-72-22-24-74-26-28-76-30-32-78-34-36-80-38-40-82-42-41-81-39-37-79-35-33-77-31-29-75-27-25-73-23-21-71-19-16-50(62)63/h6-7,9-10,12-15,57H,4-5,8,11,16-42H2,1-3H3,(H,59,61)(H,62,63)(H,65,66,67)(H,68,69,70)/b58-48+.
What are the key properties of 9-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidene-5-sulfoxanthene-4-sulfonate?
9-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidene-5-sulfoxanthene-4-sulfonate has a molecular weight of 1245.43 g/mol, XLogP of 1.43, 50 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidene-5-sulfoxanthene-4-sulfonate is sourced from PubChem (CID 58114817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).