(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

C18H28BrN3 — CID 18597969

IUPAC(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
SMILESCC1=C[NH+]2C3=C(CCC=C3)C[C@H]2C2C1NCCN2C(C)C.[Br-]
InChIInChI=1S/C18H27N3.BrH/c1-12(2)20-9-8-19-17-13(3)11-21-15-7-5-4-6-14(15)10-16(21)18(17)20;/h5,7,11-12,16-19H,4,6,8-10H2,1-3H3;1H/t16-,17?,18?;/m0./s1
InChIKeyWDVGPWTYPRWRFD-LQLXLQOXSA-N
MW366.35 g/mol
LogP-1.78
Rot. Bonds1

About (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

(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 (PubChem CID 18597969) has the molecular formula C18H28BrN3 and a molecular weight of 366.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18597969
Molecular FormulaC18H28BrN3
Molecular Weight366.35 g/mol
Exact Mass365.15
IUPAC Name(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
SMILESCC1=C[NH+]2C3=C(CCC=C3)C[C@H]2C2C1NCCN2C(C)C.[Br-]
InChIInChI=1S/C18H27N3.BrH/c1-12(2)20-9-8-19-17-13(3)11-21-15-7-5-4-6-14(15)10-16(21)18(17)20;/h5,7,11-12,16-19H,4,6,8-10H2,1-3H3;1H/t16-,17?,18?;/m0./s1
InChIKeyWDVGPWTYPRWRFD-LQLXLQOXSA-N
XLogP-1.78
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 5-1.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

Indenotryptoline
CID 129860370
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
(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-propan-2-yl-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-propan-2-yl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene bromide (CID 18597969) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C[NH+]2C3=C(CCC=C3)C[C@H]2C2C1NCCN2C(C)C.[Br-].
What is the InChIKey of (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?
The InChIKey is WDVGPWTYPRWRFD-LQLXLQOXSA-N. The full InChI is InChI=1S/C18H27N3.BrH/c1-12(2)20-9-8-19-17-13(3)11-21-15-7-5-4-6-14(15)10-16(21)18(17)20;/h5,7,11-12,16-19H,4,6,8-10H2,1-3H3;1H/t16-,17?,18?;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 366.35 g/mol, XLogP of -1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18597969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).