[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[6-[[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-methylazaniumyl]hexyl]-methylazanium

C68H78N6O16S2+2 — CID 163469746

IUPAC[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[6-[[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-methylazaniumyl]hexyl]-methylazanium
SMILESC=C(C)C(=O)OCCNC(=O)OCCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)O)c3cc/c(=[N+](\C)CCCCCC/[N+](C)=c4/ccc5c(-c6ccccc6S(=O)(=O)O)c6ccc(N(CC)CCOC(=O)NCCOC(=O)C(=C)C)cc6oc-5c4)cc-3oc2c1
InChIInChI=1S/C68H76N6O16S2/c1-9-73(35-39-87-67(77)69-31-37-85-65(75)45(3)4)49-25-29-53-59(43-49)89-57-41-47(23-27-51(57)63(53)55-19-13-15-21-61(55)91(79,80)81)71(7)33-17-11-12-18-34-72(8)48-24-28-52-58(42-48)90-60-44-50(26-30-54(60)64(52)56-20-14-16-22-62(56)92(82,83)84)74(10-2)36-40-88-68(78)70-32-38-86-66(76)46(5)6/h13-16,19-30,41-44H,3,5,9-12,17-18,31-40H2,1-2,4,6-8H3,(H2-2,69,70,77,78,79,80,81,82,83,84)/p+2
InChIKeyBVOUOTVQPCOGMG-UHFFFAOYSA-P
MW1299.53 g/mol
LogP9.62
Rot. Bonds29

About [6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[6-[[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-methylazaniumyl]hexyl]-methylazanium

[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[6-[[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-methylazaniumyl]hexyl]-methylazanium (PubChem CID 163469746) has the molecular formula C68H78N6O16S2+2 and a molecular weight of 1299.53 g/mol. Its IUPAC name is [6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[6-[[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-methylazaniumyl]hexyl]-methylazanium.

Molecular Properties

Compound Name[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[6-[[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-methylazaniumyl]hexyl]-methylazanium
PubChem CID163469746
Molecular FormulaC68H78N6O16S2+2
Molecular Weight1299.53 g/mol
Exact Mass1298.49
IUPAC Name[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[6-[[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-methylazaniumyl]hexyl]-methylazanium
SMILESC=C(C)C(=O)OCCNC(=O)OCCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)O)c3cc/c(=[N+](\C)CCCCCC/[N+](C)=c4/ccc5c(-c6ccccc6S(=O)(=O)O)c6ccc(N(CC)CCOC(=O)NCCOC(=O)C(=C)C)cc6oc-5c4)cc-3oc2c1
InChIInChI=1S/C68H76N6O16S2/c1-9-73(35-39-87-67(77)69-31-37-85-65(75)45(3)4)49-25-29-53-59(43-49)89-57-41-47(23-27-51(57)63(53)55-19-13-15-21-61(55)91(79,80)81)71(7)33-17-11-12-18-34-72(8)48-24-28-52-58(42-48)90-60-44-50(26-30-54(60)64(52)56-20-14-16-22-62(56)92(82,83)84)74(10-2)36-40-88-68(78)70-32-38-86-66(76)46(5)6/h13-16,19-30,41-44H,3,5,9-12,17-18,31-40H2,1-2,4,6-8H3,(H2-2,69,70,77,78,79,80,81,82,83,84)/p+2
InChIKeyBVOUOTVQPCOGMG-UHFFFAOYSA-P
XLogP9.62
TPSA276.78 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001299.53
LogP ≤ 59.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[6-[[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-methylazaniumyl]hexyl]-methylazanium with MolForge

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Related Compounds

ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium
CID 130374732
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-methyl-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azanium
CID 164776715
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-bis(3-trimethoxysilylpropyl)azanium
CID 164776767
[6-(diethylamino)-9-[2-[5-(2-methylprop-2-enoyloxy)pentoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288262
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[2-(2-methylprop-2-enoyloxy)ethylsulfamoyl]benzenesulfonate
CID 177403555
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium
CID 164776745
[6-(diethylamino)-9-[2-(2-methylprop-2-enoyloxymethyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 86267538
2-[[2-[3-(diethylamino)-6-piperidin-1-ium-1-ylidenexanthen-9-yl]benzoyl]-methylamino]ethyl 2-methylprop-2-enoate
CID 135141637
[9-[2-[[3-[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]sulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]-6-(N-propan-2-ylanilino)xanthen-3-ylidene]-phenyl-propan-2-ylazanium
CID 118638198
methyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium
CID 21340331
3-[[3-[3-(diethylamino)-6-oxoxanthen-9-yl]phenyl]methylsulfonylamino]propyl 2-methylprop-2-enoate
CID 163704919
2-[(6E)-3-(diethylamino)-6-[methyl(2-trimethoxysilylethoxymethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 164776762

Frequently Asked Questions

What is the IUPAC name of [6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[6-[[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-methylazaniumyl]hexyl]-methylazanium?
The IUPAC name of [6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[6-[[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-methylazaniumyl]hexyl]-methylazanium (CID 163469746) is [6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[6-[[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-methylazaniumyl]hexyl]-methylazanium.
What is the SMILES notation for [6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[6-[[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-methylazaniumyl]hexyl]-methylazanium?
The canonical SMILES for [6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[6-[[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-methylazaniumyl]hexyl]-methylazanium is C=C(C)C(=O)OCCNC(=O)OCCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)O)c3cc/c(=[N+](\C)CCCCCC/[N+](C)=c4/ccc5c(-c6ccccc6S(=O)(=O)O)c6ccc(N(CC)CCOC(=O)NCCOC(=O)C(=C)C)cc6oc-5c4)cc-3oc2c1.
What is the InChIKey of [6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[6-[[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-methylazaniumyl]hexyl]-methylazanium?
The InChIKey is BVOUOTVQPCOGMG-UHFFFAOYSA-P. The full InChI is InChI=1S/C68H76N6O16S2/c1-9-73(35-39-87-67(77)69-31-37-85-65(75)45(3)4)49-25-29-53-59(43-49)89-57-41-47(23-27-51(57)63(53)55-19-13-15-21-61(55)91(79,80)81)71(7)33-17-11-12-18-34-72(8)48-24-28-52-58(42-48)90-60-44-50(26-30-54(60)64(52)56-20-14-16-22-62(56)92(82,83)84)74(10-2)36-40-88-68(78)70-32-38-86-66(76)46(5)6/h13-16,19-30,41-44H,3,5,9-12,17-18,31-40H2,1-2,4,6-8H3,(H2-2,69,70,77,78,79,80,81,82,83,84)/p+2.
What are the key properties of [6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[6-[[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-methylazaniumyl]hexyl]-methylazanium?
[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[6-[[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-methylazaniumyl]hexyl]-methylazanium has a molecular weight of 1299.53 g/mol, XLogP of 9.62, 29 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[6-[[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-methylazaniumyl]hexyl]-methylazanium is sourced from PubChem (CID 163469746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).