dimethyl-[2-[(2S,9S)-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]ethyl]azanium

C20H26N+ — CID 6992644

IUPACdimethyl-[2-[(2S,9S)-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]ethyl]azanium
SMILESC[C@H]1c2ccccc2C[C@@H](CC[NH+](C)C)c2ccccc21
InChIInChI=1S/C20H25N/c1-15-18-9-5-4-8-16(18)14-17(12-13-21(2)3)20-11-7-6-10-19(15)20/h4-11,15,17H,12-14H2,1-3H3/p+1/t15-,17+/m0/s1
InChIKeyLYMOVRPSPQDFNQ-DOTOQJQBSA-O
MW280.44 g/mol
LogP3.01
Rot. Bonds3

About dimethyl-[2-[(2S,9S)-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]ethyl]azanium

dimethyl-[2-[(2S,9S)-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]ethyl]azanium (PubChem CID 6992644) has the molecular formula C20H26N+ and a molecular weight of 280.44 g/mol. Its IUPAC name is dimethyl-[2-[(2S,9S)-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[(2S,9S)-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]ethyl]azanium
PubChem CID6992644
Molecular FormulaC20H26N+
Molecular Weight280.44 g/mol
Exact Mass280.21
IUPAC Namedimethyl-[2-[(2S,9S)-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]ethyl]azanium
SMILESC[C@H]1c2ccccc2C[C@@H](CC[NH+](C)C)c2ccccc21
InChIInChI=1S/C20H25N/c1-15-18-9-5-4-8-16(18)14-17(12-13-21(2)3)20-11-7-6-10-19(15)20/h4-11,15,17H,12-14H2,1-3H3/p+1/t15-,17+/m0/s1
InChIKeyLYMOVRPSPQDFNQ-DOTOQJQBSA-O
XLogP3.01
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Analyze dimethyl-[2-[(2S,9S)-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]ethyl]azanium with MolForge

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Related Compounds

N,N-dimethyl-2-[(2R,9S)-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]ethanamine
CID 6992647
9-chloro-2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 154149942
4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one
CID 79429274
7-(bromomethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 65438345
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethylhydrazine
CID 105220809
bicyclo[4.2.0]octa-1,3,5-trien-7-amine
CID 2753029
9-methyl-10-[2-(10-methyl-9,10-dihydroanthracen-9-yl)ethyl]-9,10-dihydroanthracene
CID 86175076
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylcyclopropan-1-amine
CID 66418322
3-fluoro-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 91043961
2-[(2-benzyl-2,3-dihydro-1H-inden-1-yl)oxy]ethyl-dimethylazanium chloride
CID 78168897
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile
CID 66419895
(1S)-1-methyl-2,3-dihydro-1H-inden-2-ol
CID 89059414

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[(2S,9S)-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]ethyl]azanium?
The IUPAC name of dimethyl-[2-[(2S,9S)-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]ethyl]azanium (CID 6992644) is dimethyl-[2-[(2S,9S)-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[(2S,9S)-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[(2S,9S)-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]ethyl]azanium is C[C@H]1c2ccccc2C[C@@H](CC[NH+](C)C)c2ccccc21.
What is the InChIKey of dimethyl-[2-[(2S,9S)-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]ethyl]azanium?
The InChIKey is LYMOVRPSPQDFNQ-DOTOQJQBSA-O. The full InChI is InChI=1S/C20H25N/c1-15-18-9-5-4-8-16(18)14-17(12-13-21(2)3)20-11-7-6-10-19(15)20/h4-11,15,17H,12-14H2,1-3H3/p+1/t15-,17+/m0/s1.
What are the key properties of dimethyl-[2-[(2S,9S)-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]ethyl]azanium?
dimethyl-[2-[(2S,9S)-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]ethyl]azanium has a molecular weight of 280.44 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[(2S,9S)-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]ethyl]azanium is sourced from PubChem (CID 6992644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).