dimethyl-[3-[(E)-(6-methyl-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]oxypropyl]azanium chloride

C21H27ClN2O2 — CID 110176261

IUPACdimethyl-[3-[(E)-(6-methyl-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]oxypropyl]azanium chloride
SMILESCc1ccc2c(c1)/C(=N/OCCC[NH+](C)C)CC(c1ccccc1)O2.[Cl-]
InChIInChI=1S/C21H26N2O2.ClH/c1-16-10-11-20-18(14-16)19(22-24-13-7-12-23(2)3)15-21(25-20)17-8-5-4-6-9-17;/h4-6,8-11,14,21H,7,12-13,15H2,1-3H3;1H/b22-19+;
InChIKeyALGIWYGKYNHUKI-KWNKHXGFSA-N
MW374.91 g/mol
LogP-0.22
Rot. Bonds6

About dimethyl-[3-[(E)-(6-methyl-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]oxypropyl]azanium chloride

dimethyl-[3-[(E)-(6-methyl-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]oxypropyl]azanium chloride (PubChem CID 110176261) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is dimethyl-[3-[(E)-(6-methyl-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]oxypropyl]azanium chloride.

Molecular Properties

Compound Namedimethyl-[3-[(E)-(6-methyl-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]oxypropyl]azanium chloride
PubChem CID110176261
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC Namedimethyl-[3-[(E)-(6-methyl-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]oxypropyl]azanium chloride
SMILESCc1ccc2c(c1)/C(=N/OCCC[NH+](C)C)CC(c1ccccc1)O2.[Cl-]
InChIInChI=1S/C21H26N2O2.ClH/c1-16-10-11-20-18(14-16)19(22-24-13-7-12-23(2)3)15-21(25-20)17-8-5-4-6-9-17;/h4-6,8-11,14,21H,7,12-13,15H2,1-3H3;1H/b22-19+;
InChIKeyALGIWYGKYNHUKI-KWNKHXGFSA-N
XLogP-0.22
TPSA35.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.91
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[(E)-(6-methyl-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]oxypropyl]azanium chloride?
The IUPAC name of dimethyl-[3-[(E)-(6-methyl-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]oxypropyl]azanium chloride (CID 110176261) is dimethyl-[3-[(E)-(6-methyl-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]oxypropyl]azanium chloride.
What is the SMILES notation for dimethyl-[3-[(E)-(6-methyl-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]oxypropyl]azanium chloride?
The canonical SMILES for dimethyl-[3-[(E)-(6-methyl-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]oxypropyl]azanium chloride is Cc1ccc2c(c1)/C(=N/OCCC[NH+](C)C)CC(c1ccccc1)O2.[Cl-].
What is the InChIKey of dimethyl-[3-[(E)-(6-methyl-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]oxypropyl]azanium chloride?
The InChIKey is ALGIWYGKYNHUKI-KWNKHXGFSA-N. The full InChI is InChI=1S/C21H26N2O2.ClH/c1-16-10-11-20-18(14-16)19(22-24-13-7-12-23(2)3)15-21(25-20)17-8-5-4-6-9-17;/h4-6,8-11,14,21H,7,12-13,15H2,1-3H3;1H/b22-19+;.
What are the key properties of dimethyl-[3-[(E)-(6-methyl-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]oxypropyl]azanium chloride?
dimethyl-[3-[(E)-(6-methyl-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]oxypropyl]azanium chloride has a molecular weight of 374.91 g/mol, XLogP of -0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[(E)-(6-methyl-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]oxypropyl]azanium chloride is sourced from PubChem (CID 110176261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).