2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-5-[12-(propan-2-ylcarbamoylamino)dodecylcarbamoyl]benzoate

C43H58N5O5- — CID 142176673

IUPAC2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-5-[12-(propan-2-ylcarbamoylamino)dodecylcarbamoyl]benzoate
SMILESCC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccc(C(=O)NCCCCCCCCCCCCNC(=O)NC(C)C)cc3C(=O)[O-])c-2cc1C
InChIInChI=1S/C43H59N5O5/c1-7-44-36-26-38-34(23-29(36)5)40(35-24-30(6)37(45-8-2)27-39(35)53-38)32-20-19-31(25-33(32)42(50)51)41(49)46-21-17-15-13-11-9-10-12-14-16-18-22-47-43(52)48-28(3)4/h19-20,23-28,44H,7-18,21-22H2,1-6H3,(H,46,49)(H,50,51)(H2,47,48,52)/p-1/b45-37+
InChIKeyZUJPWVCARNKRIZ-YOKOVNOLSA-M
MW724.97 g/mol
LogP7.88
Rot. Bonds20

About 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-5-[12-(propan-2-ylcarbamoylamino)dodecylcarbamoyl]benzoate

2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-5-[12-(propan-2-ylcarbamoylamino)dodecylcarbamoyl]benzoate (PubChem CID 142176673) has the molecular formula C43H58N5O5- and a molecular weight of 724.97 g/mol. Its IUPAC name is 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-5-[12-(propan-2-ylcarbamoylamino)dodecylcarbamoyl]benzoate.

Molecular Properties

Compound Name2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-5-[12-(propan-2-ylcarbamoylamino)dodecylcarbamoyl]benzoate
PubChem CID142176673
Molecular FormulaC43H58N5O5-
Molecular Weight724.97 g/mol
Exact Mass724.44
IUPAC Name2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-5-[12-(propan-2-ylcarbamoylamino)dodecylcarbamoyl]benzoate
SMILESCC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccc(C(=O)NCCCCCCCCCCCCNC(=O)NC(C)C)cc3C(=O)[O-])c-2cc1C
InChIInChI=1S/C43H59N5O5/c1-7-44-36-26-38-34(23-29(36)5)40(35-24-30(6)37(45-8-2)27-39(35)53-38)32-20-19-31(25-33(32)42(50)51)41(49)46-21-17-15-13-11-9-10-12-14-16-18-22-47-43(52)48-28(3)4/h19-20,23-28,44H,7-18,21-22H2,1-6H3,(H,46,49)(H,50,51)(H2,47,48,52)/p-1/b45-37+
InChIKeyZUJPWVCARNKRIZ-YOKOVNOLSA-M
XLogP7.88
TPSA147.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.97
LogP ≤ 57.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-aminoethylamino)ethyl]-3-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzamide
CID 122174055
benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate
CID 102005998
methyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 90471804
(2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
CID 159685646
methyl 2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
CID 102520268
[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 122632683
[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 145172301
2-[3-ethylimino-2-methyl-6-(methylamino)xanthen-9-yl]-5-(2,2,3-trimethylbutylcarbamoyl)benzoic acid
CID 167320712
9-(2-ethoxyphenyl)-N-ethyl-6-ethylimino-2,7-dimethylxanthen-3-amine
CID 129014576
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid
CID 4061206
2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid
CID 144836869
bis(ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate);5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-2-[4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
CID 170854106

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-5-[12-(propan-2-ylcarbamoylamino)dodecylcarbamoyl]benzoate?
The IUPAC name of 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-5-[12-(propan-2-ylcarbamoylamino)dodecylcarbamoyl]benzoate (CID 142176673) is 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-5-[12-(propan-2-ylcarbamoylamino)dodecylcarbamoyl]benzoate.
What is the SMILES notation for 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-5-[12-(propan-2-ylcarbamoylamino)dodecylcarbamoyl]benzoate?
The canonical SMILES for 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-5-[12-(propan-2-ylcarbamoylamino)dodecylcarbamoyl]benzoate is CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccc(C(=O)NCCCCCCCCCCCCNC(=O)NC(C)C)cc3C(=O)[O-])c-2cc1C.
What is the InChIKey of 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-5-[12-(propan-2-ylcarbamoylamino)dodecylcarbamoyl]benzoate?
The InChIKey is ZUJPWVCARNKRIZ-YOKOVNOLSA-M. The full InChI is InChI=1S/C43H59N5O5/c1-7-44-36-26-38-34(23-29(36)5)40(35-24-30(6)37(45-8-2)27-39(35)53-38)32-20-19-31(25-33(32)42(50)51)41(49)46-21-17-15-13-11-9-10-12-14-16-18-22-47-43(52)48-28(3)4/h19-20,23-28,44H,7-18,21-22H2,1-6H3,(H,46,49)(H,50,51)(H2,47,48,52)/p-1/b45-37+.
What are the key properties of 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-5-[12-(propan-2-ylcarbamoylamino)dodecylcarbamoyl]benzoate?
2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-5-[12-(propan-2-ylcarbamoylamino)dodecylcarbamoyl]benzoate has a molecular weight of 724.97 g/mol, XLogP of 7.88, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-5-[12-(propan-2-ylcarbamoylamino)dodecylcarbamoyl]benzoate is sourced from PubChem (CID 142176673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).