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

C205H374N12O23 — CID 91216344

About 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

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 (PubChem CID 91216344) has the molecular formula C205H374N12O23 and a molecular weight of 3375.31 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 91216344
• Molecular Formula: C205H374N12O23
• Molecular Weight: 3375.31 g/mol
• Exact Mass: 3372.85
• IUPAC Name: 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
• SMILES: CCCCCCCCCCCCCCCCCCNC(=O)OCC(OC(=O)NCCCCCCCCCCCCCCCCCC)C(OC(=O)NCCCCCCCCCCCCCCCCCC)C(OC(=O)NCCCCCCCCCCCCCCCCCC)C(OC(=O)NCCCCCCCCCCCCCCCCCC)N(C)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[N+](C)C(OC(=O)NC)C(OC(=O)NCCCCCCCCCCCCCCCCCC)C(OC(=O)NCCCCCCCCCCCCCCCCCC)C(COC(=O)NCCCCCCCCCCCCCCCCCC)OC(=O)NCCCCCCCCCCCCCCCCCC)cc-3oc2c1
• InChI: InChI=1S/C205H374N12O23/c1-13-22-31-40-49-58-67-76-85-94-103-112-121-130-139-150-165-207-197(221)230-176-186(233-199(223)209-167-152-141-132-123-114-105-96-87-78-69-60-51-42-33-24-15-3)189(235-201(225)211-169-154-143-134-125-116-107-98-89-80-71-62-53-44-35-26-17-5)191(237-203(227)213-171-156-145-136-127-118-109-100-91-82-73-64-55-46-37-28-19-7)193(239-196(220)206-10)216(11)178-161-163-182-184(174-178)232-185-175-179(162-164-183(185)188(182)180-159-148-149-160-181(180)195(218)219)217(12)194(240-205(229)215-173-158-147-138-129-120-111-102-93-84-75-66-57-48-39-30-21-9)192(238-204(228)214-172-157-146-137-128-119-110-101-92-83-74-65-56-47-38-29-20-8)190(236-202(226)212-170-155-144-135-126-117-108-99-90-81-72-63-54-45-36-27-18-6)187(234-200(224)210-168-153-142-133-124-115-106-97-88-79-70-61-52-43-34-25-16-4)177-231-198(222)208-166-151-140-131-122-113-104-95-86-77-68-59-50-41-32-23-14-2/h148-149,159-164,174-175,186-187,189-194H,13-147,150-158,165-173,176-177H2,1-12H3,(H10-,206,207,208,209,210,211,212,213,214,215,218,219,220,221,222,223,224,225,226,227,228,229)
• InChIKey: VDNRXGZCMBNIAO-UHFFFAOYSA-N
• XLogP: 59.52
• TPSA: 442.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 176
• Heavy Atoms: 240
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3375.31
LogP ≤ 5	59.52
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCCCCCCCCCCCCCCCNC(=O)OCC(OC(=O)NCCCCCCCCCCCCCCCCCC)C(OC(=O)NCCCCCCCCCCCCCCCCCC)C(OC(=O)NCCCCCCCCCCCCCCCCCC)C(OC(=O)NCCCCCCCCCCCCCCCCCC)N(C)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[N+](C)C(OC(=O)NC)C(OC(=O)NCCCCCCCCCCCCCCCCCC)C(OC(=O)NCCCCCCCCCCCCCCCCCC)C(COC(=O)NCCCCCCCCCCCCCCCCCC)OC(=O)NCCCCCCCCCCCCCCCCCC)cc-3oc2c1.

What is the InChIKey of 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?

The InChIKey is VDNRXGZCMBNIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C205H374N12O23/c1-13-22-31-40-49-58-67-76-85-94-103-112-121-130-139-150-165-207-197(221)230-176-186(233-199(223)209-167-152-141-132-123-114-105-96-87-78-69-60-51-42-33-24-15-3)189(235-201(225)211-169-154-143-134-125-116-107-98-89-80-71-62-53-44-35-26-17-5)191(237-203(227)213-171-156-145-136-127-118-109-100-91-82-73-64-55-46-37-28-19-7)193(239-196(220)206-10)216(11)178-161-163-182-184(174-178)232-185-175-179(162-164-183(185)188(182)180-159-148-149-160-181(180)195(218)219)217(12)194(240-205(229)215-173-158-147-138-129-120-111-102-93-84-75-66-57-48-39-30-21-9)192(238-204(228)214-172-157-146-137-128-119-110-101-92-83-74-65-56-47-38-29-20-8)190(236-202(226)212-170-155-144-135-126-117-108-99-90-81-72-63-54-45-36-27-18-6)187(234-200(224)210-168-153-142-133-124-115-106-97-88-79-70-61-52-43-34-25-16-4)177-231-198(222)208-166-151-140-131-122-113-104-95-86-77-68-59-50-41-32-23-14-2/h148-149,159-164,174-175,186-187,189-194H,13-147,150-158,165-173,176-177H2,1-12H3,(H10-,206,207,208,209,210,211,212,213,214,215,218,219,220,221,222,223,224,225,226,227,228,229).

What are the key properties of 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?

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 has a molecular weight of 3375.31 g/mol, XLogP of 59.52, 176 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 91216344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).