diethyl-[9-[2-[4-hydroxybutyl(methyl)carbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium

C30H35N2O3+ — CID 58174024

IUPACdiethyl-[9-[2-[4-hydroxybutyl(methyl)carbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium
SMILESCC[N+](CC)=c1ccc2c(-c3ccccc3C(=O)N(C)CCCCO)c3ccc(C)cc3oc-2c1
InChIInChI=1S/C30H35N2O3/c1-5-32(6-2)22-14-16-26-28(20-22)35-27-19-21(3)13-15-25(27)29(26)23-11-7-8-12-24(23)30(34)31(4)17-9-10-18-33/h7-8,11-16,19-20,33H,5-6,9-10,17-18H2,1-4H3/q+1
InChIKeyVJMZUAVJNFJTOO-UHFFFAOYSA-N
MW471.62 g/mol
LogP5.17
Rot. Bonds8

About diethyl-[9-[2-[4-hydroxybutyl(methyl)carbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium

diethyl-[9-[2-[4-hydroxybutyl(methyl)carbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium (PubChem CID 58174024) has the molecular formula C30H35N2O3+ and a molecular weight of 471.62 g/mol. Its IUPAC name is diethyl-[9-[2-[4-hydroxybutyl(methyl)carbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium.

Molecular Properties

Compound Namediethyl-[9-[2-[4-hydroxybutyl(methyl)carbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium
PubChem CID58174024
Molecular FormulaC30H35N2O3+
Molecular Weight471.62 g/mol
Exact Mass471.26
IUPAC Namediethyl-[9-[2-[4-hydroxybutyl(methyl)carbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium
SMILESCC[N+](CC)=c1ccc2c(-c3ccccc3C(=O)N(C)CCCCO)c3ccc(C)cc3oc-2c1
InChIInChI=1S/C30H35N2O3/c1-5-32(6-2)22-14-16-26-28(20-22)35-27-19-21(3)13-15-25(27)29(26)23-11-7-8-12-24(23)30(34)31(4)17-9-10-18-33/h7-8,11-16,19-20,33H,5-6,9-10,17-18H2,1-4H3/q+1
InChIKeyVJMZUAVJNFJTOO-UHFFFAOYSA-N
XLogP5.17
TPSA56.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-[9-[2-[4-hydroxybutyl(methyl)carbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium?
The IUPAC name of diethyl-[9-[2-[4-hydroxybutyl(methyl)carbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium (CID 58174024) is diethyl-[9-[2-[4-hydroxybutyl(methyl)carbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium.
What is the SMILES notation for diethyl-[9-[2-[4-hydroxybutyl(methyl)carbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium?
The canonical SMILES for diethyl-[9-[2-[4-hydroxybutyl(methyl)carbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium is CC[N+](CC)=c1ccc2c(-c3ccccc3C(=O)N(C)CCCCO)c3ccc(C)cc3oc-2c1.
What is the InChIKey of diethyl-[9-[2-[4-hydroxybutyl(methyl)carbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium?
The InChIKey is VJMZUAVJNFJTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N2O3/c1-5-32(6-2)22-14-16-26-28(20-22)35-27-19-21(3)13-15-25(27)29(26)23-11-7-8-12-24(23)30(34)31(4)17-9-10-18-33/h7-8,11-16,19-20,33H,5-6,9-10,17-18H2,1-4H3/q+1.
What are the key properties of diethyl-[9-[2-[4-hydroxybutyl(methyl)carbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium?
diethyl-[9-[2-[4-hydroxybutyl(methyl)carbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium has a molecular weight of 471.62 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[9-[2-[4-hydroxybutyl(methyl)carbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium is sourced from PubChem (CID 58174024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).