2-[(6E)-3-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]-6-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]azaniumylidene]xanthen-9-yl]benzoate

C52H78N22O13 — CID 20746205

IUPAC2-[(6E)-3-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]-6-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]azaniumylidene]xanthen-9-yl]benzoate
SMILESCNC(=O)NCC(NC(=O)NC)C(NC(=O)NC)C(NC(=O)NC)C(NC(=O)NC)N(C)c1ccc2c(-c3ccccc3C(=O)[O-])c3cc/c(=[N+](/C)C(NC(=O)NC)C(NC(=O)NC)C(NC(=O)NC)C(CNC(=O)NC)NC(=O)NC)cc-3oc2c1
InChIInChI=1S/C52H78N22O13/c1-53-43(77)63-23-31(65-45(79)55-3)36(67-47(81)57-5)38(69-49(83)59-7)40(71-51(85)61-9)73(11)25-17-19-29-33(21-25)87-34-22-26(18-20-30(34)35(29)27-15-13-14-16-28(27)42(75)76)74(12)41(72-52(86)62-10)39(70-50(84)60-8)37(68-48(82)58-6)32(66-46(80)56-4)24-64-44(78)54-2/h13-22,31-32,36-41H,23-24H2,1-12H3,(H20-,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,75,76,77,78,79,80,81,82,83,84,85,86)
InChIKeyCGCRNBHWMBPMEE-UHFFFAOYSA-N
MW1219.34 g/mol
LogP-4.44
Rot. Bonds23

About 2-[(6E)-3-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]-6-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]azaniumylidene]xanthen-9-yl]benzoate

2-[(6E)-3-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]-6-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]azaniumylidene]xanthen-9-yl]benzoate (PubChem CID 20746205) has the molecular formula C52H78N22O13 and a molecular weight of 1219.34 g/mol. Its IUPAC name is 2-[(6E)-3-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]-6-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]azaniumylidene]xanthen-9-yl]benzoate.

Molecular Properties

Compound Name2-[(6E)-3-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]-6-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]azaniumylidene]xanthen-9-yl]benzoate
PubChem CID20746205
Molecular FormulaC52H78N22O13
Molecular Weight1219.34 g/mol
Exact Mass1218.61
IUPAC Name2-[(6E)-3-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]-6-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]azaniumylidene]xanthen-9-yl]benzoate
SMILESCNC(=O)NCC(NC(=O)NC)C(NC(=O)NC)C(NC(=O)NC)C(NC(=O)NC)N(C)c1ccc2c(-c3ccccc3C(=O)[O-])c3cc/c(=[N+](/C)C(NC(=O)NC)C(NC(=O)NC)C(NC(=O)NC)C(CNC(=O)NC)NC(=O)NC)cc-3oc2c1
InChIInChI=1S/C52H78N22O13/c1-53-43(77)63-23-31(65-45(79)55-3)36(67-47(81)57-5)38(69-49(83)59-7)40(71-51(85)61-9)73(11)25-17-19-29-33(21-25)87-34-22-26(18-20-30(34)35(29)27-15-13-14-16-28(27)42(75)76)74(12)41(72-52(86)62-10)39(70-50(84)60-8)37(68-48(82)58-6)32(66-46(80)56-4)24-64-44(78)54-2/h13-22,31-32,36-41H,23-24H2,1-12H3,(H20-,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,75,76,77,78,79,80,81,82,83,84,85,86)
InChIKeyCGCRNBHWMBPMEE-UHFFFAOYSA-N
XLogP-4.44
TPSA470.82 Ų
H-Bond Donors20
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001219.34
LogP ≤ 5-4.44
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-[9-(2-carboxyphenyl)-6-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]xanthen-3-ylidene]-methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]azanium;1-methyl-3-[1,2,4,5-tetrakis(methylcarbamoylamino)-5-[methyl-[6'-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentan-3-yl]urea
CID 91869354
(E)-[9-(2-carboxyphenyl)-6-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]xanthen-3-ylidene]-methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]azanium;methane;1-methyl-3-[1,2,4,5-tetrakis(methylcarbamoylamino)-5-[methyl-[6'-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentan-3-yl]urea
CID 161121702
CID 175727431
CID 175727431
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate
CID 138400378
3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoic acid;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 169450249
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757
2-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate
CID 20760987
2-[3-[methyl-[1-(methylcarbamoyloxy)-2,3,4,5-tetrakis(octadecylcarbamoyloxy)pentyl]azaniumylidene]-6-[methyl-[1,2,3,4,5-pentakis(octadecylcarbamoyloxy)pentyl]amino]xanthen-9-yl]benzoate
CID 91216344
2-[(3E)-3-[methyl-[1-(methylcarbamoyloxy)-2,3,4,5-tetrakis(octadecylcarbamoyloxy)pentyl]azaniumylidene]-6-[methyl-[1,2,3,4,5-pentakis(octadecylcarbamoyloxy)pentyl]amino]xanthen-9-yl]benzoate
CID 25091351

Frequently Asked Questions

What is the IUPAC name of 2-[(6E)-3-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]-6-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]azaniumylidene]xanthen-9-yl]benzoate?
The IUPAC name of 2-[(6E)-3-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]-6-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]azaniumylidene]xanthen-9-yl]benzoate (CID 20746205) is 2-[(6E)-3-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]-6-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]azaniumylidene]xanthen-9-yl]benzoate.
What is the SMILES notation for 2-[(6E)-3-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]-6-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]azaniumylidene]xanthen-9-yl]benzoate?
The canonical SMILES for 2-[(6E)-3-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]-6-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]azaniumylidene]xanthen-9-yl]benzoate is CNC(=O)NCC(NC(=O)NC)C(NC(=O)NC)C(NC(=O)NC)C(NC(=O)NC)N(C)c1ccc2c(-c3ccccc3C(=O)[O-])c3cc/c(=[N+](/C)C(NC(=O)NC)C(NC(=O)NC)C(NC(=O)NC)C(CNC(=O)NC)NC(=O)NC)cc-3oc2c1.
What is the InChIKey of 2-[(6E)-3-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]-6-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]azaniumylidene]xanthen-9-yl]benzoate?
The InChIKey is CGCRNBHWMBPMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H78N22O13/c1-53-43(77)63-23-31(65-45(79)55-3)36(67-47(81)57-5)38(69-49(83)59-7)40(71-51(85)61-9)73(11)25-17-19-29-33(21-25)87-34-22-26(18-20-30(34)35(29)27-15-13-14-16-28(27)42(75)76)74(12)41(72-52(86)62-10)39(70-50(84)60-8)37(68-48(82)58-6)32(66-46(80)56-4)24-64-44(78)54-2/h13-22,31-32,36-41H,23-24H2,1-12H3,(H20-,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,75,76,77,78,79,80,81,82,83,84,85,86).
What are the key properties of 2-[(6E)-3-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]-6-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]azaniumylidene]xanthen-9-yl]benzoate?
2-[(6E)-3-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]-6-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]azaniumylidene]xanthen-9-yl]benzoate has a molecular weight of 1219.34 g/mol, XLogP of -4.44, 23 rotatable bonds, 20 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6E)-3-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]-6-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]azaniumylidene]xanthen-9-yl]benzoate is sourced from PubChem (CID 20746205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).