decyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate

C36H48N2O3 — CID 129117620

IUPACdecyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate
SMILESCCCCCCCCCCOC(=O)c1ccccc1C1=C2C=C(C)C(NCC)=CC2Oc2cc(NCC)c(C)cc21
InChIInChI=1S/C36H48N2O3/c1-6-9-10-11-12-13-14-17-20-40-36(39)28-19-16-15-18-27(28)35-29-21-25(4)31(37-7-2)23-33(29)41-34-24-32(38-8-3)26(5)22-30(34)35/h15-16,18-19,21-24,33,37-38H,6-14,17,20H2,1-5H3
InChIKeyIUGKMKIJPNFSOY-UHFFFAOYSA-N
MW556.79 g/mol
LogP8.74
Rot. Bonds15

About decyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate

decyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate (PubChem CID 129117620) has the molecular formula C36H48N2O3 and a molecular weight of 556.79 g/mol. Its IUPAC name is decyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate.

Molecular Properties

Compound Namedecyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate
PubChem CID129117620
Molecular FormulaC36H48N2O3
Molecular Weight556.79 g/mol
Exact Mass556.37
IUPAC Namedecyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate
SMILESCCCCCCCCCCOC(=O)c1ccccc1C1=C2C=C(C)C(NCC)=CC2Oc2cc(NCC)c(C)cc21
InChIInChI=1S/C36H48N2O3/c1-6-9-10-11-12-13-14-17-20-40-36(39)28-19-16-15-18-27(28)35-29-21-25(4)31(37-7-2)23-33(29)41-34-24-32(38-8-3)26(5)22-30(34)35/h15-16,18-19,21-24,33,37-38H,6-14,17,20H2,1-5H3
InChIKeyIUGKMKIJPNFSOY-UHFFFAOYSA-N
XLogP8.74
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.79
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yl]-ethylazanium
CID 90981215
CID 172705473
CID 172705473
tridecyl 2-methylbenzoate
CID 530568
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
nonyl 2-(4-methylphenyl)benzoate
CID 90306403
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896

Frequently Asked Questions

What is the IUPAC name of decyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate?
The IUPAC name of decyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate (CID 129117620) is decyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate.
What is the SMILES notation for decyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate?
The canonical SMILES for decyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate is CCCCCCCCCCOC(=O)c1ccccc1C1=C2C=C(C)C(NCC)=CC2Oc2cc(NCC)c(C)cc21.
What is the InChIKey of decyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate?
The InChIKey is IUGKMKIJPNFSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2O3/c1-6-9-10-11-12-13-14-17-20-40-36(39)28-19-16-15-18-27(28)35-29-21-25(4)31(37-7-2)23-33(29)41-34-24-32(38-8-3)26(5)22-30(34)35/h15-16,18-19,21-24,33,37-38H,6-14,17,20H2,1-5H3.
What are the key properties of decyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate?
decyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate has a molecular weight of 556.79 g/mol, XLogP of 8.74, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate is sourced from PubChem (CID 129117620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).