cyclohexyl-dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]azanium

C26H33N2O2+ — CID 25270878

IUPACcyclohexyl-dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]azanium
SMILESCc1ccc2c(c1)C=C(C(=O)Nc1ccc(C[N+](C)(C)C3CCCCC3)cc1)CO2
InChIInChI=1S/C26H32N2O2/c1-19-9-14-25-21(15-19)16-22(18-30-25)26(29)27-23-12-10-20(11-13-23)17-28(2,3)24-7-5-4-6-8-24/h9-16,24H,4-8,17-18H2,1-3H3/p+1
InChIKeyGOCVFOVPFRRWCF-UHFFFAOYSA-O
MW405.56 g/mol
LogP5.32
Rot. Bonds5

About cyclohexyl-dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]azanium

cyclohexyl-dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]azanium (PubChem CID 25270878) has the molecular formula C26H33N2O2+ and a molecular weight of 405.56 g/mol. Its IUPAC name is cyclohexyl-dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]azanium.

Molecular Properties

Compound Namecyclohexyl-dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]azanium
PubChem CID25270878
Molecular FormulaC26H33N2O2+
Molecular Weight405.56 g/mol
Exact Mass405.25
IUPAC Namecyclohexyl-dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]azanium
SMILESCc1ccc2c(c1)C=C(C(=O)Nc1ccc(C[N+](C)(C)C3CCCCC3)cc1)CO2
InChIInChI=1S/C26H32N2O2/c1-19-9-14-25-21(15-19)16-22(18-30-25)26(29)27-23-12-10-20(11-13-23)17-28(2,3)24-7-5-4-6-8-24/h9-16,24H,4-8,17-18H2,1-3H3/p+1
InChIKeyGOCVFOVPFRRWCF-UHFFFAOYSA-O
XLogP5.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.56
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]azanium?
The IUPAC name of cyclohexyl-dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]azanium (CID 25270878) is cyclohexyl-dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]azanium.
What is the SMILES notation for cyclohexyl-dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]azanium?
The canonical SMILES for cyclohexyl-dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]azanium is Cc1ccc2c(c1)C=C(C(=O)Nc1ccc(C[N+](C)(C)C3CCCCC3)cc1)CO2.
What is the InChIKey of cyclohexyl-dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]azanium?
The InChIKey is GOCVFOVPFRRWCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32N2O2/c1-19-9-14-25-21(15-19)16-22(18-30-25)26(29)27-23-12-10-20(11-13-23)17-28(2,3)24-7-5-4-6-8-24/h9-16,24H,4-8,17-18H2,1-3H3/p+1.
What are the key properties of cyclohexyl-dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]azanium?
cyclohexyl-dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]azanium has a molecular weight of 405.56 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]azanium is sourced from PubChem (CID 25270878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).