octadecyl 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoate

C46H68N2O3 — CID 122227080

IUPACoctadecyl 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C1=C2C=CC(N(CC)CC)C=C2Oc2cc(N(CC)CC)ccc21
InChIInChI=1S/C46H68N2O3/c1-6-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-34-50-46(49)40-29-26-25-28-39(40)45-41-32-30-37(47(7-2)8-3)35-43(41)51-44-36-38(31-33-42(44)45)48(9-4)10-5/h25-26,28-33,35-37H,6-24,27,34H2,1-5H3
InChIKeyTXAAALLRHILNJU-UHFFFAOYSA-N
MW697.06 g/mol
LogP12.31
Rot. Bonds25

About octadecyl 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoate

octadecyl 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoate (PubChem CID 122227080) has the molecular formula C46H68N2O3 and a molecular weight of 697.06 g/mol. Its IUPAC name is octadecyl 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoate.

Molecular Properties

Compound Nameoctadecyl 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoate
PubChem CID122227080
Molecular FormulaC46H68N2O3
Molecular Weight697.06 g/mol
Exact Mass696.52
IUPAC Nameoctadecyl 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C1=C2C=CC(N(CC)CC)C=C2Oc2cc(N(CC)CC)ccc21
InChIInChI=1S/C46H68N2O3/c1-6-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-34-50-46(49)40-29-26-25-28-39(40)45-41-32-30-37(47(7-2)8-3)35-43(41)51-44-36-38(31-33-42(44)45)48(9-4)10-5/h25-26,28-33,35-37H,6-24,27,34H2,1-5H3
InChIKeyTXAAALLRHILNJU-UHFFFAOYSA-N
XLogP12.31
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.06
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid
CID 59411965
6-azidohexyl 2-[6-(diethylamino)-3H-xanthen-9-yl]benzoate
CID 89429416
9-[2-[(4-butylpiperazin-1-yl)methyl]phenyl]-3-N,3-N,6-N,6-N-tetraethyl-3H-xanthene-3,6-diamine
CID 90224470
perchloryl 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoate
CID 88611917
(1Z)-2-[6-(diethylamino)-3-(diethylazaniumyl)-3H-xanthen-9-yl]benzenecarbohydrazonothioate
CID 177387657
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
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoate?
The IUPAC name of octadecyl 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoate (CID 122227080) is octadecyl 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoate.
What is the SMILES notation for octadecyl 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoate?
The canonical SMILES for octadecyl 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoate is CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C1=C2C=CC(N(CC)CC)C=C2Oc2cc(N(CC)CC)ccc21.
What is the InChIKey of octadecyl 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoate?
The InChIKey is TXAAALLRHILNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68N2O3/c1-6-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-34-50-46(49)40-29-26-25-28-39(40)45-41-32-30-37(47(7-2)8-3)35-43(41)51-44-36-38(31-33-42(44)45)48(9-4)10-5/h25-26,28-33,35-37H,6-24,27,34H2,1-5H3.
What are the key properties of octadecyl 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoate?
octadecyl 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoate has a molecular weight of 697.06 g/mol, XLogP of 12.31, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoate is sourced from PubChem (CID 122227080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).