6-azidohexyl 2-[6-(diethylamino)-3H-xanthen-9-yl]benzoate

C30H34N4O3 — CID 89429416

IUPAC6-azidohexyl 2-[6-(diethylamino)-3H-xanthen-9-yl]benzoate
SMILESCCN(CC)c1ccc2c(c1)OC1=CCC=CC1=C2c1ccccc1C(=O)OCCCCCCN=[N+]=[N-]
InChIInChI=1S/C30H34N4O3/c1-3-34(4-2)22-17-18-26-28(21-22)37-27-16-10-9-15-25(27)29(26)23-13-7-8-14-24(23)30(35)36-20-12-6-5-11-19-32-33-31/h7-9,13-18,21H,3-6,10-12,19-20H2,1-2H3
InChIKeyVZGAJCYQVVOQGY-UHFFFAOYSA-N
MW498.63 g/mol
LogP7.60
Rot. Bonds12

About 6-azidohexyl 2-[6-(diethylamino)-3H-xanthen-9-yl]benzoate

6-azidohexyl 2-[6-(diethylamino)-3H-xanthen-9-yl]benzoate (PubChem CID 89429416) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 6-azidohexyl 2-[6-(diethylamino)-3H-xanthen-9-yl]benzoate.

Molecular Properties

Compound Name6-azidohexyl 2-[6-(diethylamino)-3H-xanthen-9-yl]benzoate
PubChem CID89429416
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name6-azidohexyl 2-[6-(diethylamino)-3H-xanthen-9-yl]benzoate
SMILESCCN(CC)c1ccc2c(c1)OC1=CCC=CC1=C2c1ccccc1C(=O)OCCCCCCN=[N+]=[N-]
InChIInChI=1S/C30H34N4O3/c1-3-34(4-2)22-17-18-26-28(21-22)37-27-16-10-9-15-25(27)29(26)23-13-7-8-14-24(23)30(35)36-20-12-6-5-11-19-32-33-31/h7-9,13-18,21H,3-6,10-12,19-20H2,1-2H3
InChIKeyVZGAJCYQVVOQGY-UHFFFAOYSA-N
XLogP7.60
TPSA87.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

octadecyl 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoate
CID 122227080
2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid
CID 59411965
6-azidohexyl 2-(methylamino)benzoate
CID 102394313
(1Z)-2-[6-(diethylamino)-3-(diethylazaniumyl)-3H-xanthen-9-yl]benzenecarbohydrazonothioate
CID 177387657
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
[9-[2-[4-(8-azidooctanoyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 70982298
[6-(diethylamino)-9-[2-[5-(2-methylprop-2-enoyloxy)pentoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288262
perchloryl 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoate
CID 88611917
methyl 4-[4-[2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoyl]piperazine-1-carbonyl]-2-diphenylphosphanylbenzoate
CID 122363379
N,N-diethyl-10-[2-[1-[ethyl(octadecyl)amino]ethenyl]phenyl]-7,9-dihydroanthracen-2-amine;N-ethylethanamine
CID 164543971
[9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium
CID 177435303
nonyl 2-(4-methylphenyl)benzoate
CID 90306403

Frequently Asked Questions

What is the IUPAC name of 6-azidohexyl 2-[6-(diethylamino)-3H-xanthen-9-yl]benzoate?
The IUPAC name of 6-azidohexyl 2-[6-(diethylamino)-3H-xanthen-9-yl]benzoate (CID 89429416) is 6-azidohexyl 2-[6-(diethylamino)-3H-xanthen-9-yl]benzoate.
What is the SMILES notation for 6-azidohexyl 2-[6-(diethylamino)-3H-xanthen-9-yl]benzoate?
The canonical SMILES for 6-azidohexyl 2-[6-(diethylamino)-3H-xanthen-9-yl]benzoate is CCN(CC)c1ccc2c(c1)OC1=CCC=CC1=C2c1ccccc1C(=O)OCCCCCCN=[N+]=[N-].
What is the InChIKey of 6-azidohexyl 2-[6-(diethylamino)-3H-xanthen-9-yl]benzoate?
The InChIKey is VZGAJCYQVVOQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-3-34(4-2)22-17-18-26-28(21-22)37-27-16-10-9-15-25(27)29(26)23-13-7-8-14-24(23)30(35)36-20-12-6-5-11-19-32-33-31/h7-9,13-18,21H,3-6,10-12,19-20H2,1-2H3.
What are the key properties of 6-azidohexyl 2-[6-(diethylamino)-3H-xanthen-9-yl]benzoate?
6-azidohexyl 2-[6-(diethylamino)-3H-xanthen-9-yl]benzoate has a molecular weight of 498.63 g/mol, XLogP of 7.60, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azidohexyl 2-[6-(diethylamino)-3H-xanthen-9-yl]benzoate is sourced from PubChem (CID 89429416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).