azane;bis((1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);bis((1R,9R,10R)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);dibromide;dihydrobromide

C68H99Br4N5O4 — CID 157401518

IUPACazane;bis((1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);bis((1R,9R,10R)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);dibromide;dihydrobromide
SMILESBr.Br.CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.C[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.C[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.N.[Br-].[Br-]
InChIInChI=1S/4C17H23NO.4BrH.H3N/c4*1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17;;;;;/h4*5-6,11,14,16,19H,2-4,7-10H2,1H3;4*1H;1H3/t4*14-,16+,17+;;;;;/m0000...../s1
InChIKeyGKGWDMXTZNEMHK-UDFPYPIQSA-N
MW1370.19 g/mol
LogP4.81
Rot. Bonds

About azane;bis((1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);bis((1R,9R,10R)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);dibromide;dihydrobromide

azane;bis((1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);bis((1R,9R,10R)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);dibromide;dihydrobromide (PubChem CID 157401518) has the molecular formula C68H99Br4N5O4 and a molecular weight of 1370.19 g/mol. Its IUPAC name is azane;bis((1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);bis((1R,9R,10R)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);dibromide;dihydrobromide.

Molecular Properties

Compound Nameazane;bis((1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);bis((1R,9R,10R)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);dibromide;dihydrobromide
PubChem CID157401518
Molecular FormulaC68H99Br4N5O4
Molecular Weight1370.19 g/mol
Exact Mass1365.44
IUPAC Nameazane;bis((1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);bis((1R,9R,10R)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);dibromide;dihydrobromide
SMILESBr.Br.CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.C[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.C[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.N.[Br-].[Br-]
InChIInChI=1S/4C17H23NO.4BrH.H3N/c4*1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17;;;;;/h4*5-6,11,14,16,19H,2-4,7-10H2,1H3;4*1H;1H3/t4*14-,16+,17+;;;;;/m0000...../s1
InChIKeyGKGWDMXTZNEMHK-UDFPYPIQSA-N
XLogP4.81
TPSA131.28 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001370.19
LogP ≤ 54.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze azane;bis((1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);bis((1R,9R,10R)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);dibromide;dihydrobromide with MolForge

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Related Compounds

(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5390113
(1R,9R,10S)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6556524
(1S,9S)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 15972750
(1S,9S,10R)-17-propyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6916720
(1R,9S,10S,13S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,13-diol
CID 162462697
4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3079
(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 23315065
bis(2,2,3,3,4,4,4-heptafluorobutanoic acid);(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 87107683
(1R,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 86278691
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559
[(1S,9S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]methanol
CID 68916875
1-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanol;hydrochloride
CID 22822661

Frequently Asked Questions

What is the IUPAC name of azane;bis((1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);bis((1R,9R,10R)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);dibromide;dihydrobromide?
The IUPAC name of azane;bis((1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);bis((1R,9R,10R)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);dibromide;dihydrobromide (CID 157401518) is azane;bis((1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);bis((1R,9R,10R)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);dibromide;dihydrobromide.
What is the SMILES notation for azane;bis((1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);bis((1R,9R,10R)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);dibromide;dihydrobromide?
The canonical SMILES for azane;bis((1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);bis((1R,9R,10R)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);dibromide;dihydrobromide is Br.Br.CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.C[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.C[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.N.[Br-].[Br-].
What is the InChIKey of azane;bis((1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);bis((1R,9R,10R)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);dibromide;dihydrobromide?
The InChIKey is GKGWDMXTZNEMHK-UDFPYPIQSA-N. The full InChI is InChI=1S/4C17H23NO.4BrH.H3N/c4*1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17;;;;;/h4*5-6,11,14,16,19H,2-4,7-10H2,1H3;4*1H;1H3/t4*14-,16+,17+;;;;;/m0000...../s1.
What are the key properties of azane;bis((1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);bis((1R,9R,10R)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);dibromide;dihydrobromide?
azane;bis((1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);bis((1R,9R,10R)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);dibromide;dihydrobromide has a molecular weight of 1370.19 g/mol, XLogP of 4.81, 0 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;bis((1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);bis((1R,9R,10R)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);dibromide;dihydrobromide is sourced from PubChem (CID 157401518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).