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

C19H31BrClN3 — CID 22828631

IUPAC(1S)-3,6-diethyl-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;bromide;hydrochloride
SMILESCCN1CCN(CC)C2C1C(C)=C[NH+]1C3=C(CCC=C3)C[C@@H]21.Cl.[Br-]
InChIInChI=1S/C19H29N3.BrH.ClH/c1-4-20-10-11-21(5-2)19-17-12-15-8-6-7-9-16(15)22(17)13-14(3)18(19)20;;/h7,9,13,17-19H,4-6,8,10-12H2,1-3H3;2*1H/t17-,18?,19?;;/m0../s1
InChIKeyABWHKCGHSCLGGM-FOLGVAMCSA-N
MW416.84 g/mol
LogP-1.01
Rot. Bonds2

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

(1S)-3,6-diethyl-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;bromide;hydrochloride (PubChem CID 22828631) has the molecular formula C19H31BrClN3 and a molecular weight of 416.84 g/mol. Its IUPAC name is (1S)-3,6-diethyl-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;bromide;hydrochloride.

Molecular Properties

Compound Name(1S)-3,6-diethyl-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;bromide;hydrochloride
PubChem CID22828631
Molecular FormulaC19H31BrClN3
Molecular Weight416.84 g/mol
Exact Mass415.14
IUPAC Name(1S)-3,6-diethyl-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;bromide;hydrochloride
SMILESCCN1CCN(CC)C2C1C(C)=C[NH+]1C3=C(CCC=C3)C[C@@H]21.Cl.[Br-]
InChIInChI=1S/C19H29N3.BrH.ClH/c1-4-20-10-11-21(5-2)19-17-12-15-8-6-7-9-16(15)22(17)13-14(3)18(19)20;;/h7,9,13,17-19H,4-6,8,10-12H2,1-3H3;2*1H/t17-,18?,19?;;/m0../s1
InChIKeyABWHKCGHSCLGGM-FOLGVAMCSA-N
XLogP-1.01
TPSA10.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S)-3,6-diethyl-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;bromide;hydrochloride with MolForge

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Related Compounds

(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
(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
CID 22828628

Frequently Asked Questions

What is the IUPAC name of (1S)-3,6-diethyl-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;bromide;hydrochloride?
The IUPAC name of (1S)-3,6-diethyl-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;bromide;hydrochloride (CID 22828631) is (1S)-3,6-diethyl-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;bromide;hydrochloride.
What is the SMILES notation for (1S)-3,6-diethyl-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;bromide;hydrochloride?
The canonical SMILES for (1S)-3,6-diethyl-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;bromide;hydrochloride is CCN1CCN(CC)C2C1C(C)=C[NH+]1C3=C(CCC=C3)C[C@@H]21.Cl.[Br-].
What is the InChIKey of (1S)-3,6-diethyl-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;bromide;hydrochloride?
The InChIKey is ABWHKCGHSCLGGM-FOLGVAMCSA-N. The full InChI is InChI=1S/C19H29N3.BrH.ClH/c1-4-20-10-11-21(5-2)19-17-12-15-8-6-7-9-16(15)22(17)13-14(3)18(19)20;;/h7,9,13,17-19H,4-6,8,10-12H2,1-3H3;2*1H/t17-,18?,19?;;/m0../s1.
What are the key properties of (1S)-3,6-diethyl-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;bromide;hydrochloride?
(1S)-3,6-diethyl-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;bromide;hydrochloride has a molecular weight of 416.84 g/mol, XLogP of -1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3,6-diethyl-8-methyl-3,6-diaza-10-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-8,11(16),12-triene;bromide;hydrochloride is sourced from PubChem (CID 22828631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).