9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidenexanthene-4,5-disulfonate

C36H43N4O13S2- — CID 59141761

IUPAC9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidenexanthene-4,5-disulfonate
SMILESCCNc1ccc2c(-c3ccccc3C(=O)N(C)CCCC(=O)NCCOCCOCCC(=O)O)c3cc/c(=[NH+]\CC)c(S(=O)(=O)[O-])c-3oc2c1S(=O)(=O)[O-]
InChIInChI=1S/C36H44N4O13S2/c1-4-37-27-14-12-25-31(26-13-15-28(38-5-2)35(55(48,49)50)33(26)53-32(25)34(27)54(45,46)47)23-9-6-7-10-24(23)36(44)40(3)18-8-11-29(41)39-17-20-52-22-21-51-19-16-30(42)43/h6-7,9-10,12-15,37H,4-5,8,11,16-22H2,1-3H3,(H,39,41)(H,42,43)(H,45,46,47)(H,48,49,50)/p-1/b38-28+
InChIKeyUFYHTBWQMFPEEL-HXPUERGNSA-M
MW803.89 g/mol
LogP0.92
Rot. Bonds20

About 9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidenexanthene-4,5-disulfonate

9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidenexanthene-4,5-disulfonate (PubChem CID 59141761) has the molecular formula C36H43N4O13S2- and a molecular weight of 803.89 g/mol. Its IUPAC name is 9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidenexanthene-4,5-disulfonate.

Molecular Properties

Compound Name9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidenexanthene-4,5-disulfonate
PubChem CID59141761
Molecular FormulaC36H43N4O13S2-
Molecular Weight803.89 g/mol
Exact Mass803.23
IUPAC Name9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidenexanthene-4,5-disulfonate
SMILESCCNc1ccc2c(-c3ccccc3C(=O)N(C)CCCC(=O)NCCOCCOCCC(=O)O)c3cc/c(=[NH+]\CC)c(S(=O)(=O)[O-])c-3oc2c1S(=O)(=O)[O-]
InChIInChI=1S/C36H44N4O13S2/c1-4-37-27-14-12-25-31(26-13-15-28(38-5-2)35(55(48,49)50)33(26)53-32(25)34(27)54(45,46)47)23-9-6-7-10-24(23)36(44)40(3)18-8-11-29(41)39-17-20-52-22-21-51-19-16-30(42)43/h6-7,9-10,12-15,37H,4-5,8,11,16-22H2,1-3H3,(H,39,41)(H,42,43)(H,45,46,47)(H,48,49,50)/p-1/b38-28+
InChIKeyUFYHTBWQMFPEEL-HXPUERGNSA-M
XLogP0.92
TPSA258.71 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.89
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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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Frequently Asked Questions

What is the IUPAC name of 9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidenexanthene-4,5-disulfonate?
The IUPAC name of 9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidenexanthene-4,5-disulfonate (CID 59141761) is 9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidenexanthene-4,5-disulfonate.
What is the SMILES notation for 9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidenexanthene-4,5-disulfonate?
The canonical SMILES for 9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidenexanthene-4,5-disulfonate is CCNc1ccc2c(-c3ccccc3C(=O)N(C)CCCC(=O)NCCOCCOCCC(=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-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidenexanthene-4,5-disulfonate?
The InChIKey is UFYHTBWQMFPEEL-HXPUERGNSA-M. The full InChI is InChI=1S/C36H44N4O13S2/c1-4-37-27-14-12-25-31(26-13-15-28(38-5-2)35(55(48,49)50)33(26)53-32(25)34(27)54(45,46)47)23-9-6-7-10-24(23)36(44)40(3)18-8-11-29(41)39-17-20-52-22-21-51-19-16-30(42)43/h6-7,9-10,12-15,37H,4-5,8,11,16-22H2,1-3H3,(H,39,41)(H,42,43)(H,45,46,47)(H,48,49,50)/p-1/b38-28+.
What are the key properties of 9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidenexanthene-4,5-disulfonate?
9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidenexanthene-4,5-disulfonate has a molecular weight of 803.89 g/mol, XLogP of 0.92, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidenexanthene-4,5-disulfonate is sourced from PubChem (CID 59141761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).