[6'-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-2H-xanthene]-3'-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid

C105H181N6O10+ — CID 91476269

IUPAC[6'-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-2H-xanthene]-3'-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid
SMILESC=CN(CCOC(=O)NCCCCCCCCCCCCCCCCCC)c1ccc2c(c1)OC1=C/C(=[N+](/CCOC(=C)NCCCCCCCCCCCCCCCCCC)CCOC(=O)NCCCCCCCCCCCCCCCCCC)CC=C1C21OC(=O)c2ccccc21.CCCCCCCCCCCCCCCCCCNC(=O)O
InChIInChI=1S/C86H141N5O8.C19H39NO2/c1-6-10-13-16-19-22-25-28-31-34-37-40-43-46-49-54-63-87-74(5)95-69-67-91(68-71-97-85(94)89-65-56-51-48-45-42-39-36-33-30-27-24-21-18-15-12-8-3)76-60-62-80-82(73-76)98-81-72-75(59-61-79(81)86(80)78-58-53-52-57-77(78)83(92)99-86)90(9-4)66-70-96-84(93)88-64-55-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19(21)22/h9,52-53,57-59,61-62,72-73,87H,4-8,10-51,54-56,60,63-71H2,1-3H3,(H-,88,89,93,94);20H,2-18H2,1H3,(H,21,22)/p+1/b91-76-;
InChIKeyCMEDUPBKPITFJB-SCPYMKIOSA-O
MW1687.63 g/mol
LogP29.94
Rot. Bonds81

About [6'-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-2H-xanthene]-3'-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid

[6'-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-2H-xanthene]-3'-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid (PubChem CID 91476269) has the molecular formula C105H181N6O10+ and a molecular weight of 1687.63 g/mol. Its IUPAC name is [6'-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-2H-xanthene]-3'-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid.

Molecular Properties

Compound Name[6'-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-2H-xanthene]-3'-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid
PubChem CID91476269
Molecular FormulaC105H181N6O10+
Molecular Weight1687.63 g/mol
Exact Mass1686.38
IUPAC Name[6'-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-2H-xanthene]-3'-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid
SMILESC=CN(CCOC(=O)NCCCCCCCCCCCCCCCCCC)c1ccc2c(c1)OC1=C/C(=[N+](/CCOC(=C)NCCCCCCCCCCCCCCCCCC)CCOC(=O)NCCCCCCCCCCCCCCCCCC)CC=C1C21OC(=O)c2ccccc21.CCCCCCCCCCCCCCCCCCNC(=O)O
InChIInChI=1S/C86H141N5O8.C19H39NO2/c1-6-10-13-16-19-22-25-28-31-34-37-40-43-46-49-54-63-87-74(5)95-69-67-91(68-71-97-85(94)89-65-56-51-48-45-42-39-36-33-30-27-24-21-18-15-12-8-3)76-60-62-80-82(73-76)98-81-72-75(59-61-79(81)86(80)78-58-53-52-57-77(78)83(92)99-86)90(9-4)66-70-96-84(93)88-64-55-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19(21)22/h9,52-53,57-59,61-62,72-73,87H,4-8,10-51,54-56,60,63-71H2,1-3H3,(H-,88,89,93,94);20H,2-18H2,1H3,(H,21,22)/p+1/b91-76-;
InChIKeyCMEDUPBKPITFJB-SCPYMKIOSA-O
XLogP29.94
TPSA189.03 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds81
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001687.63
LogP ≤ 529.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [6'-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-2H-xanthene]-3'-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid 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-[[6'-[ethenyl(ethyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-ethylamino]ethyl N-methylcarbamate;octadecylcarbamic acid
CID 91115218
2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl N-octadecylcarbamate
CID 20760989
[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
2-[[6'-[ethenyl-[2-(methylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate;methylcarbamic acid
CID 90777390
2-[3-[benzyl(ethenyl)amino]-6-[benzyl-[2-(methylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate;octadecylcarbamic acid
CID 90854592
(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
CID 171749794
6'-(diethylamino)-2'-(N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704973
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;tetradecanoic acid
CID 89438548
2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647868
3'-ethenyl-7'-hexoxy-2'-[(E)-2-hexoxyprop-1-enyl]spiro[2-benzofuran-3,4'-chromene]-1-one
CID 134269242
2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14366034
7-(butoxycarbonylamino)heptylcarbamic acid
CID 139823149

Frequently Asked Questions

What is the IUPAC name of [6'-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-2H-xanthene]-3'-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid?
The IUPAC name of [6'-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-2H-xanthene]-3'-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid (CID 91476269) is [6'-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-2H-xanthene]-3'-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid.
What is the SMILES notation for [6'-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-2H-xanthene]-3'-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid?
The canonical SMILES for [6'-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-2H-xanthene]-3'-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid is C=CN(CCOC(=O)NCCCCCCCCCCCCCCCCCC)c1ccc2c(c1)OC1=C/C(=[N+](/CCOC(=C)NCCCCCCCCCCCCCCCCCC)CCOC(=O)NCCCCCCCCCCCCCCCCCC)CC=C1C21OC(=O)c2ccccc21.CCCCCCCCCCCCCCCCCCNC(=O)O.
What is the InChIKey of [6'-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-2H-xanthene]-3'-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid?
The InChIKey is CMEDUPBKPITFJB-SCPYMKIOSA-O. The full InChI is InChI=1S/C86H141N5O8.C19H39NO2/c1-6-10-13-16-19-22-25-28-31-34-37-40-43-46-49-54-63-87-74(5)95-69-67-91(68-71-97-85(94)89-65-56-51-48-45-42-39-36-33-30-27-24-21-18-15-12-8-3)76-60-62-80-82(73-76)98-81-72-75(59-61-79(81)86(80)78-58-53-52-57-77(78)83(92)99-86)90(9-4)66-70-96-84(93)88-64-55-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19(21)22/h9,52-53,57-59,61-62,72-73,87H,4-8,10-51,54-56,60,63-71H2,1-3H3,(H-,88,89,93,94);20H,2-18H2,1H3,(H,21,22)/p+1/b91-76-;.
What are the key properties of [6'-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-2H-xanthene]-3'-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid?
[6'-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-2H-xanthene]-3'-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid has a molecular weight of 1687.63 g/mol, XLogP of 29.94, 81 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6'-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-2H-xanthene]-3'-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid is sourced from PubChem (CID 91476269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).