(1S)-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene bromide

C15H22BrN3 — CID 22828646

IUPAC(1S)-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene bromide
SMILESCC1=C[NH+]2C3=C(CCC=C3)C[C@H]2C2NCCNC12.[Br-]
InChIInChI=1S/C15H21N3.BrH/c1-10-9-18-12-5-3-2-4-11(12)8-13(18)15-14(10)16-6-7-17-15;/h3,5,9,13-17H,2,4,6-8H2,1H3;1H/t13-,14?,15?;/m0./s1
InChIKeySJLMWAJHVLEZKU-PGXLAGJCSA-N
MW324.27 g/mol
LogP-2.90
Rot. Bonds

About (1S)-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene bromide

(1S)-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene bromide (PubChem CID 22828646) has the molecular formula C15H22BrN3 and a molecular weight of 324.27 g/mol. Its IUPAC name is (1S)-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene bromide.

Molecular Properties

Compound Name(1S)-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene bromide
PubChem CID22828646
Molecular FormulaC15H22BrN3
Molecular Weight324.27 g/mol
Exact Mass323.10
IUPAC Name(1S)-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene bromide
SMILESCC1=C[NH+]2C3=C(CCC=C3)C[C@H]2C2NCCNC12.[Br-]
InChIInChI=1S/C15H21N3.BrH/c1-10-9-18-12-5-3-2-4-11(12)8-13(18)15-14(10)16-6-7-17-15;/h3,5,9,13-17H,2,4,6-8H2,1H3;1H/t13-,14?,15?;/m0./s1
InChIKeySJLMWAJHVLEZKU-PGXLAGJCSA-N
XLogP-2.90
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 5-2.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-7-methyl-2,3,5,6,7,8,8a,9-octahydro-1H-pyrrolo[3,2-g]quinoline
CID 144089882
(1S,2S)-3-ethyl-8-methyl-6-propyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;hydrobromide
CID 18597957
(1S,2S)-3-ethyl-8-methyl-6-propyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
CID 18597958
(1R)-3,6-diethyl-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene bromide
CID 18597961
(1S,2S)-6-ethyl-8-methyl-3-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
CID 18597963
(1S,2S)-8-methyl-3-propan-2-yl-6-propyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
CID 18597965
(1S)-6-ethyl-8-methyl-3-propan-2-yl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene bromide
CID 18597967
(1S)-8-methyl-3-propan-2-yl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene bromide
CID 18597969
(10R,15S)-4-propan-2-yl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-7,9(16)-diene
CID 21036491
(1S,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrochloride
CID 22828625
(1S,2R)-3,6-diethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene
CID 22828626
(1S,2S)-6-butyl-3-ethyl-8-methyl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;dihydrochloride
CID 22828627

Frequently Asked Questions

What is the IUPAC name of (1S)-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene bromide?
The IUPAC name of (1S)-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene bromide (CID 22828646) is (1S)-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene bromide.
What is the SMILES notation for (1S)-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene bromide?
The canonical SMILES for (1S)-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene bromide is CC1=C[NH+]2C3=C(CCC=C3)C[C@H]2C2NCCNC12.[Br-].
What is the InChIKey of (1S)-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene bromide?
The InChIKey is SJLMWAJHVLEZKU-PGXLAGJCSA-N. The full InChI is InChI=1S/C15H21N3.BrH/c1-10-9-18-12-5-3-2-4-11(12)8-13(18)15-14(10)16-6-7-17-15;/h3,5,9,13-17H,2,4,6-8H2,1H3;1H/t13-,14?,15?;/m0./s1.
What are the key properties of (1S)-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene bromide?
(1S)-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene bromide has a molecular weight of 324.27 g/mol, XLogP of -2.90, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene bromide is sourced from PubChem (CID 22828646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).