butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride

C28H31ClN2O3 — CID 68796811

IUPACbutyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride
SMILESCCCCOC(=O)c1ccccc1-c1c2cc/c(=N\CC)cc-2oc2cc(NCC)ccc12.Cl
InChIInChI=1S/C28H30N2O3.ClH/c1-4-7-16-32-28(31)22-11-9-8-10-21(22)27-23-14-12-19(29-5-2)17-25(23)33-26-18-20(30-6-3)13-15-24(26)27;/h8-15,17-18,29H,4-7,16H2,1-3H3;1H/b30-20+;
InChIKeyGJDFFYWUIWJIMO-BNCTYUPTSA-N
MW479.02 g/mol
LogP6.94
Rot. Bonds8

About butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride

butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride (PubChem CID 68796811) has the molecular formula C28H31ClN2O3 and a molecular weight of 479.02 g/mol. Its IUPAC name is butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride.

Molecular Properties

Compound Namebutyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride
PubChem CID68796811
Molecular FormulaC28H31ClN2O3
Molecular Weight479.02 g/mol
Exact Mass478.20
IUPAC Namebutyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride
SMILESCCCCOC(=O)c1ccccc1-c1c2cc/c(=N\CC)cc-2oc2cc(NCC)ccc12.Cl
InChIInChI=1S/C28H30N2O3.ClH/c1-4-7-16-32-28(31)22-11-9-8-10-21(22)27-23-14-12-19(29-5-2)17-25(23)33-26-18-20(30-6-3)13-15-24(26)27;/h8-15,17-18,29H,4-7,16H2,1-3H3;1H/b30-20+;
InChIKeyGJDFFYWUIWJIMO-BNCTYUPTSA-N
XLogP6.94
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.02
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate
CID 170847356
2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane
CID 142832415
octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate
CID 11576575
octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate
CID 174933699
2-[4-[[2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]phenyl]sulfanylamino]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanylethyl prop-2-enoate
CID 144937602
[9-(2-carboxyphenyl)-6-(3-dotriacontoxypropylamino)xanthen-3-ylidene]-(3-dotriacontoxypropyl)azanium;2-[3-(3-dotriacontoxypropylamino)-6-methyliminoxanthen-9-yl]benzoic acid
CID 90934943
methyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 90471804
octadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 102072766
[2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate
CID 102032483
[(Z)-octadec-9-enyl] 2-(3-octadecan-9-yloxy-6-oxoxanthen-9-yl)benzoate
CID 175108570
bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane
CID 139595415
2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylimino)xanthen-9-yl]benzoic acid;hydrochloride
CID 71723069

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride?
The IUPAC name of butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride (CID 68796811) is butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride.
What is the SMILES notation for butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride?
The canonical SMILES for butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride is CCCCOC(=O)c1ccccc1-c1c2cc/c(=N\CC)cc-2oc2cc(NCC)ccc12.Cl.
What is the InChIKey of butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride?
The InChIKey is GJDFFYWUIWJIMO-BNCTYUPTSA-N. The full InChI is InChI=1S/C28H30N2O3.ClH/c1-4-7-16-32-28(31)22-11-9-8-10-21(22)27-23-14-12-19(29-5-2)17-25(23)33-26-18-20(30-6-3)13-15-24(26)27;/h8-15,17-18,29H,4-7,16H2,1-3H3;1H/b30-20+;.
What are the key properties of butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride?
butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride has a molecular weight of 479.02 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride is sourced from PubChem (CID 68796811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).