(1S,5R)-3-amino-13,14-dibromo-5-hydroxy-4,9,15-triaza-2-azoniatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one chloride

C11H12Br2ClN5O2 — CID 171120061

IUPAC(1S,5R)-3-amino-13,14-dibromo-5-hydroxy-4,9,15-triaza-2-azoniatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one chloride
SMILESNC1=[NH+][C@]23N(CCC[C@]2(O)N1)C(=O)c1cc(Br)c(Br)n13.[Cl-]
InChIInChI=1S/C11H11Br2N5O2.ClH/c12-5-4-6-8(19)17-3-1-2-10(20)11(17,16-9(14)15-10)18(6)7(5)13;/h4,20H,1-3H2,(H3,14,15,16);1H/t10-,11+;/m1./s1
InChIKeyCZNBREXSUOSIIF-DHXVBOOMSA-N
MW441.51 g/mol
LogP-4.44
Rot. Bonds

About (1S,5R)-3-amino-13,14-dibromo-5-hydroxy-4,9,15-triaza-2-azoniatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one chloride

(1S,5R)-3-amino-13,14-dibromo-5-hydroxy-4,9,15-triaza-2-azoniatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one chloride (PubChem CID 171120061) has the molecular formula C11H12Br2ClN5O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is (1S,5R)-3-amino-13,14-dibromo-5-hydroxy-4,9,15-triaza-2-azoniatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one chloride.

Molecular Properties

Compound Name(1S,5R)-3-amino-13,14-dibromo-5-hydroxy-4,9,15-triaza-2-azoniatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one chloride
PubChem CID171120061
Molecular FormulaC11H12Br2ClN5O2
Molecular Weight441.51 g/mol
Exact Mass438.90
IUPAC Name(1S,5R)-3-amino-13,14-dibromo-5-hydroxy-4,9,15-triaza-2-azoniatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one chloride
SMILESNC1=[NH+][C@]23N(CCC[C@]2(O)N1)C(=O)c1cc(Br)c(Br)n13.[Cl-]
InChIInChI=1S/C11H11Br2N5O2.ClH/c12-5-4-6-8(19)17-3-1-2-10(20)11(17,16-9(14)15-10)18(6)7(5)13;/h4,20H,1-3H2,(H3,14,15,16);1H/t10-,11+;/m1./s1
InChIKeyCZNBREXSUOSIIF-DHXVBOOMSA-N
XLogP-4.44
TPSA97.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 5-4.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-3-amino-13,14-dibromo-5-hydroxy-4,9,15-triaza-2-azoniatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one chloride with MolForge

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Related Compounds

3-amino-13,14-dibromo-5-hydroxy-2,4,9,15-tetrazatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one
CID 14351174
(1R,5S)-3-amino-13,14-dibromo-5-hydroxy-2,4,9,15-tetrazatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one;2,2,2-trifluoroacetic acid
CID 25136827
(1S,5S)-3-amino-7,8-dibromo-2,6,12-triaza-4-azoniatetracyclo[10.3.0.01,5.06,10]pentadeca-3,7,9-trien-11-one
CID 134942221
1-[2-amino-5-(2,2-dimethylpyrrolidin-1-yl)phenyl]ethanone
CID 113433026
ethyl 2-(6,7-dibromo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl)acetate
CID 11014382
3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide
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(8aS)-8a-hydroxy-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione
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(3aS,7aR)-3a,7a-dihydroxy-1,3,4,5,6,7-hexahydrobenzimidazol-2-one
CID 131053680
(1R,5S)-3-amino-7,8-dibromo-2,4,9,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-3,6(10),7-trien-11-one;formic acid
CID 46176623
5-bromo-2-(2,2-dimethylpyrrolidin-1-yl)aniline
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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-amino-13,14-dibromo-5-hydroxy-4,9,15-triaza-2-azoniatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one chloride?
The IUPAC name of (1S,5R)-3-amino-13,14-dibromo-5-hydroxy-4,9,15-triaza-2-azoniatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one chloride (CID 171120061) is (1S,5R)-3-amino-13,14-dibromo-5-hydroxy-4,9,15-triaza-2-azoniatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one chloride.
What is the SMILES notation for (1S,5R)-3-amino-13,14-dibromo-5-hydroxy-4,9,15-triaza-2-azoniatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one chloride?
The canonical SMILES for (1S,5R)-3-amino-13,14-dibromo-5-hydroxy-4,9,15-triaza-2-azoniatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one chloride is NC1=[NH+][C@]23N(CCC[C@]2(O)N1)C(=O)c1cc(Br)c(Br)n13.[Cl-].
What is the InChIKey of (1S,5R)-3-amino-13,14-dibromo-5-hydroxy-4,9,15-triaza-2-azoniatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one chloride?
The InChIKey is CZNBREXSUOSIIF-DHXVBOOMSA-N. The full InChI is InChI=1S/C11H11Br2N5O2.ClH/c12-5-4-6-8(19)17-3-1-2-10(20)11(17,16-9(14)15-10)18(6)7(5)13;/h4,20H,1-3H2,(H3,14,15,16);1H/t10-,11+;/m1./s1.
What are the key properties of (1S,5R)-3-amino-13,14-dibromo-5-hydroxy-4,9,15-triaza-2-azoniatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one chloride?
(1S,5R)-3-amino-13,14-dibromo-5-hydroxy-4,9,15-triaza-2-azoniatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one chloride has a molecular weight of 441.51 g/mol, XLogP of -4.44, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-amino-13,14-dibromo-5-hydroxy-4,9,15-triaza-2-azoniatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one chloride is sourced from PubChem (CID 171120061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).