2-(6-hydroxy-2,5,7-trimethyl-3,4-dihydrochromen-2-yl)ethyl-trimethylazanium

C17H28NO2+ — CID 18982230

IUPAC2-(6-hydroxy-2,5,7-trimethyl-3,4-dihydrochromen-2-yl)ethyl-trimethylazanium
SMILESCc1cc2c(c(C)c1O)CCC(C)(CC[N+](C)(C)C)O2
InChIInChI=1S/C17H27NO2/c1-12-11-15-14(13(2)16(12)19)7-8-17(3,20-15)9-10-18(4,5)6/h11H,7-10H2,1-6H3/p+1
InChIKeyDHQAEEOCQCEVIQ-UHFFFAOYSA-O
MW278.42 g/mol
LogP3.19
Rot. Bonds3

About 2-(6-hydroxy-2,5,7-trimethyl-3,4-dihydrochromen-2-yl)ethyl-trimethylazanium

2-(6-hydroxy-2,5,7-trimethyl-3,4-dihydrochromen-2-yl)ethyl-trimethylazanium (PubChem CID 18982230) has the molecular formula C17H28NO2+ and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-(6-hydroxy-2,5,7-trimethyl-3,4-dihydrochromen-2-yl)ethyl-trimethylazanium.

Molecular Properties

Compound Name2-(6-hydroxy-2,5,7-trimethyl-3,4-dihydrochromen-2-yl)ethyl-trimethylazanium
PubChem CID18982230
Molecular FormulaC17H28NO2+
Molecular Weight278.42 g/mol
Exact Mass278.21
IUPAC Name2-(6-hydroxy-2,5,7-trimethyl-3,4-dihydrochromen-2-yl)ethyl-trimethylazanium
SMILESCc1cc2c(c(C)c1O)CCC(C)(CC[N+](C)(C)C)O2
InChIInChI=1S/C17H27NO2/c1-12-11-15-14(13(2)16(12)19)7-8-17(3,20-15)9-10-18(4,5)6/h11H,7-10H2,1-6H3/p+1
InChIKeyDHQAEEOCQCEVIQ-UHFFFAOYSA-O
XLogP3.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.19
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 2-(6-hydroxy-2,5,7-trimethyl-3,4-dihydrochromen-2-yl)ethyl-trimethylazanium?
The IUPAC name of 2-(6-hydroxy-2,5,7-trimethyl-3,4-dihydrochromen-2-yl)ethyl-trimethylazanium (CID 18982230) is 2-(6-hydroxy-2,5,7-trimethyl-3,4-dihydrochromen-2-yl)ethyl-trimethylazanium.
What is the SMILES notation for 2-(6-hydroxy-2,5,7-trimethyl-3,4-dihydrochromen-2-yl)ethyl-trimethylazanium?
The canonical SMILES for 2-(6-hydroxy-2,5,7-trimethyl-3,4-dihydrochromen-2-yl)ethyl-trimethylazanium is Cc1cc2c(c(C)c1O)CCC(C)(CC[N+](C)(C)C)O2.
What is the InChIKey of 2-(6-hydroxy-2,5,7-trimethyl-3,4-dihydrochromen-2-yl)ethyl-trimethylazanium?
The InChIKey is DHQAEEOCQCEVIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27NO2/c1-12-11-15-14(13(2)16(12)19)7-8-17(3,20-15)9-10-18(4,5)6/h11H,7-10H2,1-6H3/p+1.
What are the key properties of 2-(6-hydroxy-2,5,7-trimethyl-3,4-dihydrochromen-2-yl)ethyl-trimethylazanium?
2-(6-hydroxy-2,5,7-trimethyl-3,4-dihydrochromen-2-yl)ethyl-trimethylazanium has a molecular weight of 278.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-2,5,7-trimethyl-3,4-dihydrochromen-2-yl)ethyl-trimethylazanium is sourced from PubChem (CID 18982230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).