[9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-(ethylamino)-4,5-disulfoxanthen-3-ylidene]-ethylazanium

C36H45N4O13S2+ — CID 58814734

IUPAC[9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-(ethylamino)-4,5-disulfoxanthen-3-ylidene]-ethylazanium
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-O
MW805.90 g/mol
LogP1.61
Rot. Bonds20

About [9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-(ethylamino)-4,5-disulfoxanthen-3-ylidene]-ethylazanium

[9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-(ethylamino)-4,5-disulfoxanthen-3-ylidene]-ethylazanium (PubChem CID 58814734) has the molecular formula C36H45N4O13S2+ and a molecular weight of 805.90 g/mol. Its IUPAC name is [9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-(ethylamino)-4,5-disulfoxanthen-3-ylidene]-ethylazanium.

Molecular Properties

Compound Name[9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-(ethylamino)-4,5-disulfoxanthen-3-ylidene]-ethylazanium
PubChem CID58814734
Molecular FormulaC36H45N4O13S2+
Molecular Weight805.90 g/mol
Exact Mass805.24
IUPAC Name[9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-(ethylamino)-4,5-disulfoxanthen-3-ylidene]-ethylazanium
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-O
XLogP1.61
TPSA253.05 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.90
LogP ≤ 51.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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]-6-(ethylamino)-4,5-disulfoxanthen-3-ylidene]-ethylazanium?
The IUPAC name of [9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-(ethylamino)-4,5-disulfoxanthen-3-ylidene]-ethylazanium (CID 58814734) is [9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-(ethylamino)-4,5-disulfoxanthen-3-ylidene]-ethylazanium.
What is the SMILES notation for [9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-(ethylamino)-4,5-disulfoxanthen-3-ylidene]-ethylazanium?
The canonical SMILES for [9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-(ethylamino)-4,5-disulfoxanthen-3-ylidene]-ethylazanium 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]-6-(ethylamino)-4,5-disulfoxanthen-3-ylidene]-ethylazanium?
The InChIKey is UFYHTBWQMFPEEL-HXPUERGNSA-O. 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]-6-(ethylamino)-4,5-disulfoxanthen-3-ylidene]-ethylazanium?
[9-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-(ethylamino)-4,5-disulfoxanthen-3-ylidene]-ethylazanium has a molecular weight of 805.90 g/mol, XLogP of 1.61, 20 rotatable bonds, 6 hydrogen bond donors, and 11 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]-6-(ethylamino)-4,5-disulfoxanthen-3-ylidene]-ethylazanium is sourced from PubChem (CID 58814734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).