ethane;6-hexyl-1,2-dimethyl-5,6,7,8-tetrahydro-3H-quinazolin-1-ium-4-one

C18H33N2O+ — CID 178172431

IUPACethane;6-hexyl-1,2-dimethyl-5,6,7,8-tetrahydro-3H-quinazolin-1-ium-4-one
SMILESCC.CCCCCCC1CCc2c(c(=O)[nH]c(C)[n+]2C)C1
InChIInChI=1S/C16H26N2O.C2H6/c1-4-5-6-7-8-13-9-10-15-14(11-13)16(19)17-12(2)18(15)3;1-2/h13H,4-11H2,1-3H3;1-2H3/p+1
InChIKeyDLBHDDFBQWLUIG-UHFFFAOYSA-O
MW293.48 g/mol
LogP3.61
Rot. Bonds5

About ethane;6-hexyl-1,2-dimethyl-5,6,7,8-tetrahydro-3H-quinazolin-1-ium-4-one

ethane;6-hexyl-1,2-dimethyl-5,6,7,8-tetrahydro-3H-quinazolin-1-ium-4-one (PubChem CID 178172431) has the molecular formula C18H33N2O+ and a molecular weight of 293.48 g/mol. Its IUPAC name is ethane;6-hexyl-1,2-dimethyl-5,6,7,8-tetrahydro-3H-quinazolin-1-ium-4-one.

Molecular Properties

Compound Nameethane;6-hexyl-1,2-dimethyl-5,6,7,8-tetrahydro-3H-quinazolin-1-ium-4-one
PubChem CID178172431
Molecular FormulaC18H33N2O+
Molecular Weight293.48 g/mol
Exact Mass293.26
IUPAC Nameethane;6-hexyl-1,2-dimethyl-5,6,7,8-tetrahydro-3H-quinazolin-1-ium-4-one
SMILESCC.CCCCCCC1CCc2c(c(=O)[nH]c(C)[n+]2C)C1
InChIInChI=1S/C16H26N2O.C2H6/c1-4-5-6-7-8-13-9-10-15-14(11-13)16(19)17-12(2)18(15)3;1-2/h13H,4-11H2,1-3H3;1-2H3/p+1
InChIKeyDLBHDDFBQWLUIG-UHFFFAOYSA-O
XLogP3.61
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;6-hexyl-1,2-dimethyl-5,6,7,8-tetrahydro-3H-quinazolin-1-ium-4-one?
The IUPAC name of ethane;6-hexyl-1,2-dimethyl-5,6,7,8-tetrahydro-3H-quinazolin-1-ium-4-one (CID 178172431) is ethane;6-hexyl-1,2-dimethyl-5,6,7,8-tetrahydro-3H-quinazolin-1-ium-4-one.
What is the SMILES notation for ethane;6-hexyl-1,2-dimethyl-5,6,7,8-tetrahydro-3H-quinazolin-1-ium-4-one?
The canonical SMILES for ethane;6-hexyl-1,2-dimethyl-5,6,7,8-tetrahydro-3H-quinazolin-1-ium-4-one is CC.CCCCCCC1CCc2c(c(=O)[nH]c(C)[n+]2C)C1.
What is the InChIKey of ethane;6-hexyl-1,2-dimethyl-5,6,7,8-tetrahydro-3H-quinazolin-1-ium-4-one?
The InChIKey is DLBHDDFBQWLUIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H26N2O.C2H6/c1-4-5-6-7-8-13-9-10-15-14(11-13)16(19)17-12(2)18(15)3;1-2/h13H,4-11H2,1-3H3;1-2H3/p+1.
What are the key properties of ethane;6-hexyl-1,2-dimethyl-5,6,7,8-tetrahydro-3H-quinazolin-1-ium-4-one?
ethane;6-hexyl-1,2-dimethyl-5,6,7,8-tetrahydro-3H-quinazolin-1-ium-4-one has a molecular weight of 293.48 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-hexyl-1,2-dimethyl-5,6,7,8-tetrahydro-3H-quinazolin-1-ium-4-one is sourced from PubChem (CID 178172431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).