[9-(2-carboxyphenyl)-6-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]xanthen-3-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid

C105H181N6O10+ — CID 91043182

IUPAC[9-(2-carboxyphenyl)-6-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]xanthen-3-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid
SMILESC=CN(CCOC(=O)NCCCCCCCCCCCCCCCCCC)c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+](\CCOC(=C)NCCCCCCCCCCCCCCCCCC)CCOC(=O)NCCCCCCCCCCCCCCCCCC)cc-3oc2c1.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)96-69-67-91(68-71-98-86(95)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)99-81-72-75(59-61-79(81)83(80)77-57-52-53-58-78(77)84(92)93)90(9-4)66-70-97-85(94)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/h9,52-53,57-62,72-73,87H,4-8,10-51,54-56,63-71H2,1-3H3,(H2-,88,89,92,93,94,95);20H,2-18H2,1H3,(H,21,22)/p+1
InChIKeyXJNAGXDSKWBHTA-UHFFFAOYSA-O
MW1687.63 g/mol
LogP30.45
Rot. Bonds83

About [9-(2-carboxyphenyl)-6-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]xanthen-3-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid

[9-(2-carboxyphenyl)-6-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]xanthen-3-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid (PubChem CID 91043182) has the molecular formula C105H181N6O10+ and a molecular weight of 1687.63 g/mol. Its IUPAC name is [9-(2-carboxyphenyl)-6-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]xanthen-3-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid.

Molecular Properties

Compound Name[9-(2-carboxyphenyl)-6-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]xanthen-3-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid
PubChem CID91043182
Molecular FormulaC105H181N6O10+
Molecular Weight1687.63 g/mol
Exact Mass1686.38
IUPAC Name[9-(2-carboxyphenyl)-6-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]xanthen-3-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid
SMILESC=CN(CCOC(=O)NCCCCCCCCCCCCCCCCCC)c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+](\CCOC(=C)NCCCCCCCCCCCCCCCCCC)CCOC(=O)NCCCCCCCCCCCCCCCCCC)cc-3oc2c1.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)96-69-67-91(68-71-98-86(95)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)99-81-72-75(59-61-79(81)83(80)77-57-52-53-58-78(77)84(92)93)90(9-4)66-70-97-85(94)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/h9,52-53,57-62,72-73,87H,4-8,10-51,54-56,63-71H2,1-3H3,(H2-,88,89,92,93,94,95);20H,2-18H2,1H3,(H,21,22)/p+1
InChIKeyXJNAGXDSKWBHTA-UHFFFAOYSA-O
XLogP30.45
TPSA203.94 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds83
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001687.63
LogP ≤ 530.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[benzyl(ethenyl)amino]-6-[benzyl-[2-(methylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate;octadecylcarbamic acid
CID 90854592
2-[3-[2-acetyloxyethyl(ethyl)azaniumylidene]-6-[ethenyl(ethyl)amino]xanthen-9-yl]benzoate
CID 20746162
diethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium
CID 58174025
2-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate
CID 20760987
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[6-(diethylamino)-9-[2-[2-methoxyethyl(octadecyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164543995
[9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium
CID 118638227
[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[6-[[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-methylazaniumyl]hexyl]-methylazanium
CID 163469746
ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium
CID 130374732
[9-[2-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium
CID 58174039
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

Frequently Asked Questions

What is the IUPAC name of [9-(2-carboxyphenyl)-6-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]xanthen-3-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid?
The IUPAC name of [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) is [9-(2-carboxyphenyl)-6-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]xanthen-3-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid.
What is the SMILES notation for [9-(2-carboxyphenyl)-6-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]xanthen-3-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid?
The canonical SMILES for [9-(2-carboxyphenyl)-6-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]xanthen-3-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid is C=CN(CCOC(=O)NCCCCCCCCCCCCCCCCCC)c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+](\CCOC(=C)NCCCCCCCCCCCCCCCCCC)CCOC(=O)NCCCCCCCCCCCCCCCCCC)cc-3oc2c1.CCCCCCCCCCCCCCCCCCNC(=O)O.
What is the InChIKey of [9-(2-carboxyphenyl)-6-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]xanthen-3-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid?
The InChIKey is XJNAGXDSKWBHTA-UHFFFAOYSA-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)96-69-67-91(68-71-98-86(95)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)99-81-72-75(59-61-79(81)83(80)77-57-52-53-58-78(77)84(92)93)90(9-4)66-70-97-85(94)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/h9,52-53,57-62,72-73,87H,4-8,10-51,54-56,63-71H2,1-3H3,(H2-,88,89,92,93,94,95);20H,2-18H2,1H3,(H,21,22)/p+1.
What are the key properties of [9-(2-carboxyphenyl)-6-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]xanthen-3-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid?
[9-(2-carboxyphenyl)-6-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]xanthen-3-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid has a molecular weight of 1687.63 g/mol, XLogP of 30.45, 83 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-carboxyphenyl)-6-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]xanthen-3-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid is sourced from PubChem (CID 91043182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).