2-[[6'-[ethenyl(ethyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-ethylamino]ethyl N-methylcarbamate;octadecylcarbamic acid

C49H70N4O7 — CID 91115218

IUPAC2-[[6'-[ethenyl(ethyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-ethylamino]ethyl N-methylcarbamate;octadecylcarbamic acid
SMILESC=CN(CC)c1ccc2c(c1)Oc1cc(N(CC)CCOC(=O)NC)ccc1C21OC(=O)c2ccccc21.CCCCCCCCCCCCCCCCCCNC(=O)O
InChIInChI=1S/C30H31N3O5.C19H39NO2/c1-5-32(6-2)20-12-14-24-26(18-20)37-27-19-21(33(7-3)16-17-36-29(35)31-4)13-15-25(27)30(24)23-11-9-8-10-22(23)28(34)38-30;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19(21)22/h5,8-15,18-19H,1,6-7,16-17H2,2-4H3,(H,31,35);20H,2-18H2,1H3,(H,21,22)
InChIKeyZIBHWRGAFLFSSK-UHFFFAOYSA-N
MW827.12 g/mol
LogP11.92
Rot. Bonds25

About 2-[[6'-[ethenyl(ethyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-ethylamino]ethyl N-methylcarbamate;octadecylcarbamic acid

2-[[6'-[ethenyl(ethyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-ethylamino]ethyl N-methylcarbamate;octadecylcarbamic acid (PubChem CID 91115218) has the molecular formula C49H70N4O7 and a molecular weight of 827.12 g/mol. Its IUPAC name is 2-[[6'-[ethenyl(ethyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-ethylamino]ethyl N-methylcarbamate;octadecylcarbamic acid.

Molecular Properties

Compound Name2-[[6'-[ethenyl(ethyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-ethylamino]ethyl N-methylcarbamate;octadecylcarbamic acid
PubChem CID91115218
Molecular FormulaC49H70N4O7
Molecular Weight827.12 g/mol
Exact Mass826.52
IUPAC Name2-[[6'-[ethenyl(ethyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-ethylamino]ethyl N-methylcarbamate;octadecylcarbamic acid
SMILESC=CN(CC)c1ccc2c(c1)Oc1cc(N(CC)CCOC(=O)NC)ccc1C21OC(=O)c2ccccc21.CCCCCCCCCCCCCCCCCCNC(=O)O
InChIInChI=1S/C30H31N3O5.C19H39NO2/c1-5-32(6-2)20-12-14-24-26(18-20)37-27-19-21(33(7-3)16-17-36-29(35)31-4)13-15-25(27)30(24)23-11-9-8-10-22(23)28(34)38-30;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19(21)22/h5,8-15,18-19H,1,6-7,16-17H2,2-4H3,(H,31,35);20H,2-18H2,1H3,(H,21,22)
InChIKeyZIBHWRGAFLFSSK-UHFFFAOYSA-N
XLogP11.92
TPSA129.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.12
LogP ≤ 511.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl N-octadecylcarbamate
CID 20760989
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
[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
2-[ethyl-[6'-[ethyl(hydroxy)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate
CID 23597653
2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58607629
2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647853
6'-(diethylamino)-2'-(N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704973
2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14366034
2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647868
(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360871
3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 157114567
6'-[ethyl(hexyl)amino]-3'-methyl-2'-(2,3,4-triethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139833517

Frequently Asked Questions

What is the IUPAC name of 2-[[6'-[ethenyl(ethyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-ethylamino]ethyl N-methylcarbamate;octadecylcarbamic acid?
The IUPAC name of 2-[[6'-[ethenyl(ethyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-ethylamino]ethyl N-methylcarbamate;octadecylcarbamic acid (CID 91115218) is 2-[[6'-[ethenyl(ethyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-ethylamino]ethyl N-methylcarbamate;octadecylcarbamic acid.
What is the SMILES notation for 2-[[6'-[ethenyl(ethyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-ethylamino]ethyl N-methylcarbamate;octadecylcarbamic acid?
The canonical SMILES for 2-[[6'-[ethenyl(ethyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-ethylamino]ethyl N-methylcarbamate;octadecylcarbamic acid is C=CN(CC)c1ccc2c(c1)Oc1cc(N(CC)CCOC(=O)NC)ccc1C21OC(=O)c2ccccc21.CCCCCCCCCCCCCCCCCCNC(=O)O.
What is the InChIKey of 2-[[6'-[ethenyl(ethyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-ethylamino]ethyl N-methylcarbamate;octadecylcarbamic acid?
The InChIKey is ZIBHWRGAFLFSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5.C19H39NO2/c1-5-32(6-2)20-12-14-24-26(18-20)37-27-19-21(33(7-3)16-17-36-29(35)31-4)13-15-25(27)30(24)23-11-9-8-10-22(23)28(34)38-30;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19(21)22/h5,8-15,18-19H,1,6-7,16-17H2,2-4H3,(H,31,35);20H,2-18H2,1H3,(H,21,22).
What are the key properties of 2-[[6'-[ethenyl(ethyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-ethylamino]ethyl N-methylcarbamate;octadecylcarbamic acid?
2-[[6'-[ethenyl(ethyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-ethylamino]ethyl N-methylcarbamate;octadecylcarbamic acid has a molecular weight of 827.12 g/mol, XLogP of 11.92, 25 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6'-[ethenyl(ethyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-ethylamino]ethyl N-methylcarbamate;octadecylcarbamic acid is sourced from PubChem (CID 91115218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).