(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

C104H157N44O26+ — CID 91869354

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;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;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 91869354) has the molecular formula C104H157N44O26+ and a molecular weight of 2439.68 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;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;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: 91869354
• Molecular Formula: C104H157N44O26+
• Molecular Weight: 2439.68 g/mol
• Exact Mass: 2438.23
• 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;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
• SMILES: 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
• InChI: InChI=1S/2C52H78N22O13/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)/p+1
• InChIKey: QTGQFBSQODDSHU-UHFFFAOYSA-O
• XLogP: -5.82
• TPSA: 921.30 Ų
• H-Bond Donors: 41
• H-Bond Acceptors: 28
• Rotatable Bonds: 45
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2439.68
LogP ≤ 5	-5.82
H-Bond Donors ≤ 5	41
H-Bond Acceptors ≤ 10	28

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'}

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;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;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) 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;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;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;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 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;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 QTGQFBSQODDSHU-UHFFFAOYSA-O. The full InChI is InChI=1S/2C52H78N22O13/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)/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;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;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 2439.68 g/mol, XLogP of -5.82, 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;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 91869354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).