anthracene-2-carboxylate;[(1S)-1-cyclohexylethyl]azanium

C23H27NO2 — CID 139190321

IUPACanthracene-2-carboxylate;[(1S)-1-cyclohexylethyl]azanium
SMILESC[C@H]([NH3+])C1CCCCC1.O=C([O-])c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C15H10O2.C8H17N/c16-15(17)13-6-5-12-7-10-3-1-2-4-11(10)8-14(12)9-13;1-7(9)8-5-3-2-4-6-8/h1-9H,(H,16,17);7-8H,2-6,9H2,1H3/t;7-/m.0/s1
InChIKeyUJLGXGTYSXRLRW-ZLTKDMPESA-N
MW349.47 g/mol
LogP3.55
Rot. Bonds2

About anthracene-2-carboxylate;[(1S)-1-cyclohexylethyl]azanium

anthracene-2-carboxylate;[(1S)-1-cyclohexylethyl]azanium (PubChem CID 139190321) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is anthracene-2-carboxylate;[(1S)-1-cyclohexylethyl]azanium.

Molecular Properties

Compound Nameanthracene-2-carboxylate;[(1S)-1-cyclohexylethyl]azanium
PubChem CID139190321
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Nameanthracene-2-carboxylate;[(1S)-1-cyclohexylethyl]azanium
SMILESC[C@H]([NH3+])C1CCCCC1.O=C([O-])c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C15H10O2.C8H17N/c16-15(17)13-6-5-12-7-10-3-1-2-4-11(10)8-14(12)9-13;1-7(9)8-5-3-2-4-6-8/h1-9H,(H,16,17);7-8H,2-6,9H2,1H3/t;7-/m.0/s1
InChIKeyUJLGXGTYSXRLRW-ZLTKDMPESA-N
XLogP3.55
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

anthracene-2-carboxylate
CID 11160355
anthracene-2,6-dicarboxylate
CID 86309851
di(propan-2-yl)azanium;naphthalene-2-carboxylate
CID 21407073
potassium naphthalene-2-carboxylate
CID 23664129
mercury(2+);bis(naphthalene-2-carboxylate)
CID 22604304
bis(naphthalene-2-carboxylate);nickel(2+)
CID 14647680
tris(naphthalene-2,6-dicarboxylate);bis(ruthenium(3+))
CID 175019109
magnesium naphthalene-2,6-dicarboxylate
CID 67200509
[(1R)-1-naphthalen-2-ylethyl]azanium benzoate
CID 139198203
(2S)-2-hydroxy-1-naphthalen-2-ylpropan-1-one
CID 10130388
[(2S,3S)-3-(anthracene-2-carbonyloxy)butan-2-yl] anthracene-2-carboxylate
CID 102128962
(2R)-N-cyclohexyl-2-naphthalen-2-ylsulfanylpropanamide
CID 7402929

Frequently Asked Questions

What is the IUPAC name of anthracene-2-carboxylate;[(1S)-1-cyclohexylethyl]azanium?
The IUPAC name of anthracene-2-carboxylate;[(1S)-1-cyclohexylethyl]azanium (CID 139190321) is anthracene-2-carboxylate;[(1S)-1-cyclohexylethyl]azanium.
What is the SMILES notation for anthracene-2-carboxylate;[(1S)-1-cyclohexylethyl]azanium?
The canonical SMILES for anthracene-2-carboxylate;[(1S)-1-cyclohexylethyl]azanium is C[C@H]([NH3+])C1CCCCC1.O=C([O-])c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of anthracene-2-carboxylate;[(1S)-1-cyclohexylethyl]azanium?
The InChIKey is UJLGXGTYSXRLRW-ZLTKDMPESA-N. The full InChI is InChI=1S/C15H10O2.C8H17N/c16-15(17)13-6-5-12-7-10-3-1-2-4-11(10)8-14(12)9-13;1-7(9)8-5-3-2-4-6-8/h1-9H,(H,16,17);7-8H,2-6,9H2,1H3/t;7-/m.0/s1.
What are the key properties of anthracene-2-carboxylate;[(1S)-1-cyclohexylethyl]azanium?
anthracene-2-carboxylate;[(1S)-1-cyclohexylethyl]azanium has a molecular weight of 349.47 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene-2-carboxylate;[(1S)-1-cyclohexylethyl]azanium is sourced from PubChem (CID 139190321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).