(E)-[9-(2-carboxyphenyl)-6-[methyl-[4-[2-(octadecylamino)-2-oxoethoxy]-1,2,3,4-tetrakis(octadecylcarbamoyloxy)butyl]amino]xanthen-3-ylidene]-methyl-[1-(methylcarbamoyloxy)-2,3,4,5-tetrakis(octadecylcarbamoyloxy)pentyl]azanium

C205H375N12O23+ — CID 20746250

IUPAC(E)-[9-(2-carboxyphenyl)-6-[methyl-[4-[2-(octadecylamino)-2-oxoethoxy]-1,2,3,4-tetrakis(octadecylcarbamoyloxy)butyl]amino]xanthen-3-ylidene]-methyl-[1-(methylcarbamoyloxy)-2,3,4,5-tetrakis(octadecylcarbamoyloxy)pentyl]azanium
SMILESCCCCCCCCCCCCCCCCCCNC(=O)COC(OC(=O)NCCCCCCCCCCCCCCCCCC)C(OC(=O)NCCCCCCCCCCCCCCCCCC)C(OC(=O)NCCCCCCCCCCCCCCCCCC)C(OC(=O)NCCCCCCCCCCCCCCCCCC)N(C)c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+](/C)C(OC(=O)NC)C(OC(=O)NCCCCCCCCCCCCCCCCCC)C(OC(=O)NCCCCCCCCCCCCCCCCCC)C(COC(=O)NCCCCCCCCCCCCCCCCCC)OC(=O)NCCCCCCCCCCCCCCCCCC)cc-3oc2c1
InChIInChI=1S/C205H374N12O23/c1-13-22-31-40-49-58-67-76-85-94-103-112-121-130-139-150-165-207-187(218)177-230-196(240-205(229)215-173-158-147-138-129-120-111-102-93-84-75-66-57-48-39-30-21-9)192(237-203(227)213-171-156-145-136-127-118-109-100-91-82-73-64-55-46-37-28-19-7)191(236-202(226)212-170-155-144-135-126-117-108-99-90-81-72-63-54-45-36-27-18-6)194(239-204(228)214-172-157-146-137-128-119-110-101-92-83-74-65-56-47-38-29-20-8)217(12)179-162-164-183-185(175-179)232-184-174-178(161-163-182(184)188(183)180-159-148-149-160-181(180)195(219)220)216(11)193(238-197(221)206-10)190(235-201(225)211-169-154-143-134-125-116-107-98-89-80-71-62-53-44-35-26-17-5)189(234-200(224)210-168-153-142-133-124-115-106-97-88-79-70-61-52-43-34-25-16-4)186(233-199(223)209-167-152-141-132-123-114-105-96-87-78-69-60-51-42-33-24-15-3)176-231-198(222)208-166-151-140-131-122-113-104-95-86-77-68-59-50-41-32-23-14-2/h148-149,159-164,174-175,186,189-194,196H,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)/p+1
InChIKeyURZMFRBNEYHLKM-UHFFFAOYSA-O
MW3376.32 g/mol
LogP60.21
Rot. Bonds177

About (E)-[9-(2-carboxyphenyl)-6-[methyl-[4-[2-(octadecylamino)-2-oxoethoxy]-1,2,3,4-tetrakis(octadecylcarbamoyloxy)butyl]amino]xanthen-3-ylidene]-methyl-[1-(methylcarbamoyloxy)-2,3,4,5-tetrakis(octadecylcarbamoyloxy)pentyl]azanium

(E)-[9-(2-carboxyphenyl)-6-[methyl-[4-[2-(octadecylamino)-2-oxoethoxy]-1,2,3,4-tetrakis(octadecylcarbamoyloxy)butyl]amino]xanthen-3-ylidene]-methyl-[1-(methylcarbamoyloxy)-2,3,4,5-tetrakis(octadecylcarbamoyloxy)pentyl]azanium (PubChem CID 20746250) has the molecular formula C205H375N12O23+ and a molecular weight of 3376.32 g/mol. Its IUPAC name is (E)-[9-(2-carboxyphenyl)-6-[methyl-[4-[2-(octadecylamino)-2-oxoethoxy]-1,2,3,4-tetrakis(octadecylcarbamoyloxy)butyl]amino]xanthen-3-ylidene]-methyl-[1-(methylcarbamoyloxy)-2,3,4,5-tetrakis(octadecylcarbamoyloxy)pentyl]azanium.

Molecular Properties

Compound Name(E)-[9-(2-carboxyphenyl)-6-[methyl-[4-[2-(octadecylamino)-2-oxoethoxy]-1,2,3,4-tetrakis(octadecylcarbamoyloxy)butyl]amino]xanthen-3-ylidene]-methyl-[1-(methylcarbamoyloxy)-2,3,4,5-tetrakis(octadecylcarbamoyloxy)pentyl]azanium
PubChem CID20746250
Molecular FormulaC205H375N12O23+
Molecular Weight3376.32 g/mol
Exact Mass3373.85
IUPAC Name(E)-[9-(2-carboxyphenyl)-6-[methyl-[4-[2-(octadecylamino)-2-oxoethoxy]-1,2,3,4-tetrakis(octadecylcarbamoyloxy)butyl]amino]xanthen-3-ylidene]-methyl-[1-(methylcarbamoyloxy)-2,3,4,5-tetrakis(octadecylcarbamoyloxy)pentyl]azanium
SMILESCCCCCCCCCCCCCCCCCCNC(=O)COC(OC(=O)NCCCCCCCCCCCCCCCCCC)C(OC(=O)NCCCCCCCCCCCCCCCCCC)C(OC(=O)NCCCCCCCCCCCCCCCCCC)C(OC(=O)NCCCCCCCCCCCCCCCCCC)N(C)c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+](/C)C(OC(=O)NC)C(OC(=O)NCCCCCCCCCCCCCCCCCC)C(OC(=O)NCCCCCCCCCCCCCCCCCC)C(COC(=O)NCCCCCCCCCCCCCCCCCC)OC(=O)NCCCCCCCCCCCCCCCCCC)cc-3oc2c1
InChIInChI=1S/C205H374N12O23/c1-13-22-31-40-49-58-67-76-85-94-103-112-121-130-139-150-165-207-187(218)177-230-196(240-205(229)215-173-158-147-138-129-120-111-102-93-84-75-66-57-48-39-30-21-9)192(237-203(227)213-171-156-145-136-127-118-109-100-91-82-73-64-55-46-37-28-19-7)191(236-202(226)212-170-155-144-135-126-117-108-99-90-81-72-63-54-45-36-27-18-6)194(239-204(228)214-172-157-146-137-128-119-110-101-92-83-74-65-56-47-38-29-20-8)217(12)179-162-164-183-185(175-179)232-184-174-178(161-163-182(184)188(183)180-159-148-149-160-181(180)195(219)220)216(11)193(238-197(221)206-10)190(235-201(225)211-169-154-143-134-125-116-107-98-89-80-71-62-53-44-35-26-17-5)189(234-200(224)210-168-153-142-133-124-115-106-97-88-79-70-61-52-43-34-25-16-4)186(233-199(223)209-167-152-141-132-123-114-105-96-87-78-69-60-51-42-33-24-15-3)176-231-198(222)208-166-151-140-131-122-113-104-95-86-77-68-59-50-41-32-23-14-2/h148-149,159-164,174-175,186,189-194,196H,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)/p+1
InChIKeyURZMFRBNEYHLKM-UHFFFAOYSA-O
XLogP60.21
TPSA439.99 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds177
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003376.32
LogP ≤ 560.21
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

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'}

Analyze (E)-[9-(2-carboxyphenyl)-6-[methyl-[4-[2-(octadecylamino)-2-oxoethoxy]-1,2,3,4-tetrakis(octadecylcarbamoyloxy)butyl]amino]xanthen-3-ylidene]-methyl-[1-(methylcarbamoyloxy)-2,3,4,5-tetrakis(octadecylcarbamoyloxy)pentyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(Z)-[9-(2-carboxyphenyl)-6-[methyl-[1,2,3,4-tetraacetyloxy-4-(2-oxopropoxy)butyl]amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium
CID 21026755
(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
[9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11671607
[9-(2-carboxyphenyl)-6-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]xanthen-3-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid
CID 91043182
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
CID 53235883
[9-[2-carboxy-5-[2-(2-hexoxyethoxy)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 154700563
2-[3-[benzyl(ethenyl)amino]-6-[benzyl-[2-(methylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate;octadecylcarbamic acid
CID 90854592
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757

Frequently Asked Questions

What is the IUPAC name of (E)-[9-(2-carboxyphenyl)-6-[methyl-[4-[2-(octadecylamino)-2-oxoethoxy]-1,2,3,4-tetrakis(octadecylcarbamoyloxy)butyl]amino]xanthen-3-ylidene]-methyl-[1-(methylcarbamoyloxy)-2,3,4,5-tetrakis(octadecylcarbamoyloxy)pentyl]azanium?
The IUPAC name of (E)-[9-(2-carboxyphenyl)-6-[methyl-[4-[2-(octadecylamino)-2-oxoethoxy]-1,2,3,4-tetrakis(octadecylcarbamoyloxy)butyl]amino]xanthen-3-ylidene]-methyl-[1-(methylcarbamoyloxy)-2,3,4,5-tetrakis(octadecylcarbamoyloxy)pentyl]azanium (CID 20746250) is (E)-[9-(2-carboxyphenyl)-6-[methyl-[4-[2-(octadecylamino)-2-oxoethoxy]-1,2,3,4-tetrakis(octadecylcarbamoyloxy)butyl]amino]xanthen-3-ylidene]-methyl-[1-(methylcarbamoyloxy)-2,3,4,5-tetrakis(octadecylcarbamoyloxy)pentyl]azanium.
What is the SMILES notation for (E)-[9-(2-carboxyphenyl)-6-[methyl-[4-[2-(octadecylamino)-2-oxoethoxy]-1,2,3,4-tetrakis(octadecylcarbamoyloxy)butyl]amino]xanthen-3-ylidene]-methyl-[1-(methylcarbamoyloxy)-2,3,4,5-tetrakis(octadecylcarbamoyloxy)pentyl]azanium?
The canonical SMILES for (E)-[9-(2-carboxyphenyl)-6-[methyl-[4-[2-(octadecylamino)-2-oxoethoxy]-1,2,3,4-tetrakis(octadecylcarbamoyloxy)butyl]amino]xanthen-3-ylidene]-methyl-[1-(methylcarbamoyloxy)-2,3,4,5-tetrakis(octadecylcarbamoyloxy)pentyl]azanium is CCCCCCCCCCCCCCCCCCNC(=O)COC(OC(=O)NCCCCCCCCCCCCCCCCCC)C(OC(=O)NCCCCCCCCCCCCCCCCCC)C(OC(=O)NCCCCCCCCCCCCCCCCCC)C(OC(=O)NCCCCCCCCCCCCCCCCCC)N(C)c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[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 (E)-[9-(2-carboxyphenyl)-6-[methyl-[4-[2-(octadecylamino)-2-oxoethoxy]-1,2,3,4-tetrakis(octadecylcarbamoyloxy)butyl]amino]xanthen-3-ylidene]-methyl-[1-(methylcarbamoyloxy)-2,3,4,5-tetrakis(octadecylcarbamoyloxy)pentyl]azanium?
The InChIKey is URZMFRBNEYHLKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C205H374N12O23/c1-13-22-31-40-49-58-67-76-85-94-103-112-121-130-139-150-165-207-187(218)177-230-196(240-205(229)215-173-158-147-138-129-120-111-102-93-84-75-66-57-48-39-30-21-9)192(237-203(227)213-171-156-145-136-127-118-109-100-91-82-73-64-55-46-37-28-19-7)191(236-202(226)212-170-155-144-135-126-117-108-99-90-81-72-63-54-45-36-27-18-6)194(239-204(228)214-172-157-146-137-128-119-110-101-92-83-74-65-56-47-38-29-20-8)217(12)179-162-164-183-185(175-179)232-184-174-178(161-163-182(184)188(183)180-159-148-149-160-181(180)195(219)220)216(11)193(238-197(221)206-10)190(235-201(225)211-169-154-143-134-125-116-107-98-89-80-71-62-53-44-35-26-17-5)189(234-200(224)210-168-153-142-133-124-115-106-97-88-79-70-61-52-43-34-25-16-4)186(233-199(223)209-167-152-141-132-123-114-105-96-87-78-69-60-51-42-33-24-15-3)176-231-198(222)208-166-151-140-131-122-113-104-95-86-77-68-59-50-41-32-23-14-2/h148-149,159-164,174-175,186,189-194,196H,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)/p+1.
What are the key properties of (E)-[9-(2-carboxyphenyl)-6-[methyl-[4-[2-(octadecylamino)-2-oxoethoxy]-1,2,3,4-tetrakis(octadecylcarbamoyloxy)butyl]amino]xanthen-3-ylidene]-methyl-[1-(methylcarbamoyloxy)-2,3,4,5-tetrakis(octadecylcarbamoyloxy)pentyl]azanium?
(E)-[9-(2-carboxyphenyl)-6-[methyl-[4-[2-(octadecylamino)-2-oxoethoxy]-1,2,3,4-tetrakis(octadecylcarbamoyloxy)butyl]amino]xanthen-3-ylidene]-methyl-[1-(methylcarbamoyloxy)-2,3,4,5-tetrakis(octadecylcarbamoyloxy)pentyl]azanium has a molecular weight of 3376.32 g/mol, XLogP of 60.21, 177 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[9-(2-carboxyphenyl)-6-[methyl-[4-[2-(octadecylamino)-2-oxoethoxy]-1,2,3,4-tetrakis(octadecylcarbamoyloxy)butyl]amino]xanthen-3-ylidene]-methyl-[1-(methylcarbamoyloxy)-2,3,4,5-tetrakis(octadecylcarbamoyloxy)pentyl]azanium is sourced from PubChem (CID 20746250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).