4-[7-[4-[diethyl(methyl)azaniumyl]butoxy]-9-oxofluoren-2-yl]oxybutyl-diethyl-methylazanium iodide

C31H48IN2O3+ — CID 16681825

IUPAC4-[7-[4-[diethyl(methyl)azaniumyl]butoxy]-9-oxofluoren-2-yl]oxybutyl-diethyl-methylazanium iodide
SMILESCC[N+](C)(CC)CCCCOc1ccc2c(c1)C(=O)c1cc(OCCCC[N+](C)(CC)CC)ccc1-2.[I-]
InChIInChI=1S/C31H48N2O3.HI/c1-7-32(5,8-2)19-11-13-21-35-25-15-17-27-28-18-16-26(24-30(28)31(34)29(27)23-25)36-22-14-12-20-33(6,9-3)10-4;/h15-18,23-24H,7-14,19-22H2,1-6H3;1H/q+2;/p-1
InChIKeyVTDGXSAKZMOCJX-UHFFFAOYSA-M
MW623.64 g/mol
LogP3.19
Rot. Bonds16

About 4-[7-[4-[diethyl(methyl)azaniumyl]butoxy]-9-oxofluoren-2-yl]oxybutyl-diethyl-methylazanium iodide

4-[7-[4-[diethyl(methyl)azaniumyl]butoxy]-9-oxofluoren-2-yl]oxybutyl-diethyl-methylazanium iodide (PubChem CID 16681825) has the molecular formula C31H48IN2O3+ and a molecular weight of 623.64 g/mol. Its IUPAC name is 4-[7-[4-[diethyl(methyl)azaniumyl]butoxy]-9-oxofluoren-2-yl]oxybutyl-diethyl-methylazanium iodide.

Molecular Properties

Compound Name4-[7-[4-[diethyl(methyl)azaniumyl]butoxy]-9-oxofluoren-2-yl]oxybutyl-diethyl-methylazanium iodide
PubChem CID16681825
Molecular FormulaC31H48IN2O3+
Molecular Weight623.64 g/mol
Exact Mass623.27
IUPAC Name4-[7-[4-[diethyl(methyl)azaniumyl]butoxy]-9-oxofluoren-2-yl]oxybutyl-diethyl-methylazanium iodide
SMILESCC[N+](C)(CC)CCCCOc1ccc2c(c1)C(=O)c1cc(OCCCC[N+](C)(CC)CC)ccc1-2.[I-]
InChIInChI=1S/C31H48N2O3.HI/c1-7-32(5,8-2)19-11-13-21-35-25-15-17-27-28-18-16-26(24-30(28)31(34)29(27)23-25)36-22-14-12-20-33(6,9-3)10-4;/h15-18,23-24H,7-14,19-22H2,1-6H3;1H/q+2;/p-1
InChIKeyVTDGXSAKZMOCJX-UHFFFAOYSA-M
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.64
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
trimethyl-[3-[9-oxo-6-[3-(trimethylazaniumyl)propoxy]fluoren-2-yl]oxypropyl]azanium
CID 57439338
2,7-bis[5-(dipropylamino)pentoxy]fluoren-9-one
CID 154339493
2-(12-docosoxydodecoxy)fluoren-9-one
CID 66718989
(2-amino-2-oxoethyl)-[2-[7-[2-[(2-amino-2-oxoethyl)-diethylazaniumyl]ethoxy]-9-oxofluoren-2-yl]oxyethyl]-diethylazanium
CID 4922026
2-octadecoxytetracene-5,12-dione
CID 19812763
2-[7-[2-(diethylazaniumyl)ethoxy]-9-oxofluoren-2-yl]oxyethyl-diethylazanium dichloride
CID 139146275
2-dodecoxy-6-hydroxyanthracene-9,10-dione
CID 71351025
2,7-bis[2-[2-(2-chloroethoxy)ethoxy]ethoxy]fluoren-9-one
CID 6420971
3,6-bis(3-aminopropoxy)fluoren-9-one
CID 57439340
(2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione
CID 59879740
2-(11-bromo-11-ethyltridecoxy)-6-hydroxyanthracene-9,10-dione
CID 71032617

Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-[diethyl(methyl)azaniumyl]butoxy]-9-oxofluoren-2-yl]oxybutyl-diethyl-methylazanium iodide?
The IUPAC name of 4-[7-[4-[diethyl(methyl)azaniumyl]butoxy]-9-oxofluoren-2-yl]oxybutyl-diethyl-methylazanium iodide (CID 16681825) is 4-[7-[4-[diethyl(methyl)azaniumyl]butoxy]-9-oxofluoren-2-yl]oxybutyl-diethyl-methylazanium iodide.
What is the SMILES notation for 4-[7-[4-[diethyl(methyl)azaniumyl]butoxy]-9-oxofluoren-2-yl]oxybutyl-diethyl-methylazanium iodide?
The canonical SMILES for 4-[7-[4-[diethyl(methyl)azaniumyl]butoxy]-9-oxofluoren-2-yl]oxybutyl-diethyl-methylazanium iodide is CC[N+](C)(CC)CCCCOc1ccc2c(c1)C(=O)c1cc(OCCCC[N+](C)(CC)CC)ccc1-2.[I-].
What is the InChIKey of 4-[7-[4-[diethyl(methyl)azaniumyl]butoxy]-9-oxofluoren-2-yl]oxybutyl-diethyl-methylazanium iodide?
The InChIKey is VTDGXSAKZMOCJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H48N2O3.HI/c1-7-32(5,8-2)19-11-13-21-35-25-15-17-27-28-18-16-26(24-30(28)31(34)29(27)23-25)36-22-14-12-20-33(6,9-3)10-4;/h15-18,23-24H,7-14,19-22H2,1-6H3;1H/q+2;/p-1.
What are the key properties of 4-[7-[4-[diethyl(methyl)azaniumyl]butoxy]-9-oxofluoren-2-yl]oxybutyl-diethyl-methylazanium iodide?
4-[7-[4-[diethyl(methyl)azaniumyl]butoxy]-9-oxofluoren-2-yl]oxybutyl-diethyl-methylazanium iodide has a molecular weight of 623.64 g/mol, XLogP of 3.19, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[4-[diethyl(methyl)azaniumyl]butoxy]-9-oxofluoren-2-yl]oxybutyl-diethyl-methylazanium iodide is sourced from PubChem (CID 16681825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).