(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

C105H161N44O26+ — CID 161121702

IUPAC(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
SMILESC.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.CNC(=O)NCC(NC(=O)NC)C(NC(=O)NC)C(NC(=O)NC)C(NC(=O)NC)N(C)c1ccc2c(c1)Oc1cc(N(C)C(NC(=O)NC)C(NC(=O)NC)C(NC(=O)NC)C(CNC(=O)NC)NC(=O)NC)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/2C52H78N22O13.CH4/c1-53-42(76)63-23-31(65-44(78)55-3)35(67-46(80)57-5)37(69-48(82)59-7)39(71-50(84)61-9)73(11)25-17-19-29-33(21-25)86-34-22-26(18-20-30(34)52(29)28-16-14-13-15-27(28)41(75)87-52)74(12)40(72-51(85)62-10)38(70-49(83)60-8)36(68-47(81)58-6)32(66-45(79)56-4)24-64-43(77)54-2;1-53-43(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;/h13-22,31-32,35-40H,23-24H2,1-12H3,(H2,53,63,76)(H2,54,64,77)(H2,55,65,78)(H2,56,66,79)(H2,57,67,80)(H2,58,68,81)(H2,59,69,82)(H2,60,70,83)(H2,61,71,84)(H2,62,72,85);13-22,31-32,36-41H,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);1H4/p+1
InChIKeyULANYBXBXQITRW-UHFFFAOYSA-O
MW2455.72 g/mol
LogP-5.19
Rot. Bonds45

About (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

(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 (PubChem CID 161121702) has the molecular formula C105H161N44O26+ and a molecular weight of 2455.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161121702
Molecular FormulaC105H161N44O26+
Molecular Weight2455.72 g/mol
Exact Mass2454.26
IUPAC Name(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
SMILESC.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.CNC(=O)NCC(NC(=O)NC)C(NC(=O)NC)C(NC(=O)NC)C(NC(=O)NC)N(C)c1ccc2c(c1)Oc1cc(N(C)C(NC(=O)NC)C(NC(=O)NC)C(NC(=O)NC)C(CNC(=O)NC)NC(=O)NC)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/2C52H78N22O13.CH4/c1-53-42(76)63-23-31(65-44(78)55-3)35(67-46(80)57-5)37(69-48(82)59-7)39(71-50(84)61-9)73(11)25-17-19-29-33(21-25)86-34-22-26(18-20-30(34)52(29)28-16-14-13-15-27(28)41(75)87-52)74(12)40(72-51(85)62-10)38(70-49(83)60-8)36(68-47(81)58-6)32(66-45(79)56-4)24-64-43(77)54-2;1-53-43(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;/h13-22,31-32,35-40H,23-24H2,1-12H3,(H2,53,63,76)(H2,54,64,77)(H2,55,65,78)(H2,56,66,79)(H2,57,67,80)(H2,58,68,81)(H2,59,69,82)(H2,60,70,83)(H2,61,71,84)(H2,62,72,85);13-22,31-32,36-41H,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);1H4/p+1
InChIKeyULANYBXBXQITRW-UHFFFAOYSA-O
XLogP-5.19
TPSA921.30 Ų
H-Bond Donors41
H-Bond Acceptors28
Rotatable Bonds45
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002455.72
LogP ≤ 5-5.19
H-Bond Donors ≤ 541
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'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'}

Analyze (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 with MolForge

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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
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
(E)-[9-(2-carboxyphenyl)-6-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium;[2,3,4,5-tetraacetyloxy-5-[methyl-[6'-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl] acetate
CID 162082044
[(1S)-14'-(2-carboxyphenyl)-9'-(diethylamino)-3-oxospiro[2-benzofuran-1,12'-chromeno[3,2-b]xanthene]-3'-ylidene]-diethylazanium
CID 177476255
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87668119
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
acetic acid;2-[3-[2-acetyloxyethyl(benzyl)azaniumylidene]-6-[benzyl(ethenyl)amino]xanthen-9-yl]benzoate;2-acetyloxyethyl-benzyl-[6-[benzyl(ethenyl)amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate;methane
CID 158625277
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane
CID 159203570
[6-(4-arsono-N-methylanilino)-9-(2-carboxyphenyl)xanthen-3-ylidene]-(4-arsonophenyl)-methylazanium
CID 59467539
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757
[9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 54134167

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.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.CNC(=O)NCC(NC(=O)NC)C(NC(=O)NC)C(NC(=O)NC)C(NC(=O)NC)N(C)c1ccc2c(c1)Oc1cc(N(C)C(NC(=O)NC)C(NC(=O)NC)C(NC(=O)NC)C(CNC(=O)NC)NC(=O)NC)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of (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?
The InChIKey is ULANYBXBXQITRW-UHFFFAOYSA-O. The full InChI is InChI=1S/2C52H78N22O13.CH4/c1-53-42(76)63-23-31(65-44(78)55-3)35(67-46(80)57-5)37(69-48(82)59-7)39(71-50(84)61-9)73(11)25-17-19-29-33(21-25)86-34-22-26(18-20-30(34)52(29)28-16-14-13-15-27(28)41(75)87-52)74(12)40(72-51(85)62-10)38(70-49(83)60-8)36(68-47(81)58-6)32(66-45(79)56-4)24-64-43(77)54-2;1-53-43(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;/h13-22,31-32,35-40H,23-24H2,1-12H3,(H2,53,63,76)(H2,54,64,77)(H2,55,65,78)(H2,56,66,79)(H2,57,67,80)(H2,58,68,81)(H2,59,69,82)(H2,60,70,83)(H2,61,71,84)(H2,62,72,85);13-22,31-32,36-41H,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);1H4/p+1.
What are the key properties of (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?
(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 has a molecular weight of 2455.72 g/mol, XLogP of -5.19, 45 rotatable bonds, 41 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161121702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).