dimethyl-[3-(2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl)prop-2-ynyl]azanium chloride

C20H28ClNO2 — CID 44658516

IUPACdimethyl-[3-(2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl)prop-2-ynyl]azanium chloride
SMILESC[NH+](C)CC#CC1(C)CCC2C(O1)c1ccccc1OC2(C)C.[Cl-]
InChIInChI=1S/C20H27NO2.ClH/c1-19(2)16-11-13-20(3,12-8-14-21(4)5)23-18(16)15-9-6-7-10-17(15)22-19;/h6-7,9-10,16,18H,11,13-14H2,1-5H3;1H
InChIKeyYQXVUHSSRVXYCM-UHFFFAOYSA-N
MW349.90 g/mol
LogP-0.76
Rot. Bonds1

About dimethyl-[3-(2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl)prop-2-ynyl]azanium chloride

dimethyl-[3-(2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl)prop-2-ynyl]azanium chloride (PubChem CID 44658516) has the molecular formula C20H28ClNO2 and a molecular weight of 349.90 g/mol. Its IUPAC name is dimethyl-[3-(2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl)prop-2-ynyl]azanium chloride.

Molecular Properties

Compound Namedimethyl-[3-(2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl)prop-2-ynyl]azanium chloride
PubChem CID44658516
Molecular FormulaC20H28ClNO2
Molecular Weight349.90 g/mol
Exact Mass349.18
IUPAC Namedimethyl-[3-(2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl)prop-2-ynyl]azanium chloride
SMILESC[NH+](C)CC#CC1(C)CCC2C(O1)c1ccccc1OC2(C)C.[Cl-]
InChIInChI=1S/C20H27NO2.ClH/c1-19(2)16-11-13-20(3,12-8-14-21(4)5)23-18(16)15-9-6-7-10-17(15)22-19;/h6-7,9-10,16,18H,11,13-14H2,1-5H3;1H
InChIKeyYQXVUHSSRVXYCM-UHFFFAOYSA-N
XLogP-0.76
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.90
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methylazanium
CID 7077630
3-[(2R,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dimethylprop-2-yn-1-amine
CID 11873379
1-[3-[(2S,4aR,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl]pyrrolidin-1-ium
CID 11873570
3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dibenzylprop-2-yn-1-amine
CID 25424913
4-[3-[(2S,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl]morpholine
CID 6569352
(S)-3-[(2S,4aS,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methyl-propan-2-ylazanium
CID 124784768
(4aS,10bS)-2,2,5,5-tetramethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene
CID 101012031
(2R,4aS,10bR)-2-[(1S,3R)-2,2-dichloro-3-methylcyclopropyl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene
CID 163005544
(2S,4aR,10bR)-2-[(1S,3R)-2,2-dichloro-3-methylcyclopropyl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene
CID 7077012
(2R,4aS,10bR)-2-[(1R,3R)-2,2-dichloro-3-methylcyclopropyl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene
CID 163005545
(2S,4aR,10bR)-2,5,5-trimethyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene
CID 7375000
9,16,16-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-triene
CID 2828570

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl)prop-2-ynyl]azanium chloride?
The IUPAC name of dimethyl-[3-(2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl)prop-2-ynyl]azanium chloride (CID 44658516) is dimethyl-[3-(2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl)prop-2-ynyl]azanium chloride.
What is the SMILES notation for dimethyl-[3-(2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl)prop-2-ynyl]azanium chloride?
The canonical SMILES for dimethyl-[3-(2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl)prop-2-ynyl]azanium chloride is C[NH+](C)CC#CC1(C)CCC2C(O1)c1ccccc1OC2(C)C.[Cl-].
What is the InChIKey of dimethyl-[3-(2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl)prop-2-ynyl]azanium chloride?
The InChIKey is YQXVUHSSRVXYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2.ClH/c1-19(2)16-11-13-20(3,12-8-14-21(4)5)23-18(16)15-9-6-7-10-17(15)22-19;/h6-7,9-10,16,18H,11,13-14H2,1-5H3;1H.
What are the key properties of dimethyl-[3-(2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl)prop-2-ynyl]azanium chloride?
dimethyl-[3-(2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl)prop-2-ynyl]azanium chloride has a molecular weight of 349.90 g/mol, XLogP of -0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl)prop-2-ynyl]azanium chloride is sourced from PubChem (CID 44658516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).