(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

C20H32BrN3 — CID 18597967

IUPAC(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
SMILESCCN1CCN(C(C)C)C2C1C(C)=C[NH+]1C3=C(CCC=C3)C[C@@H]21.[Br-]
InChIInChI=1S/C20H31N3.BrH/c1-5-21-10-11-22(14(2)3)20-18-12-16-8-6-7-9-17(16)23(18)13-15(4)19(20)21;/h7,9,13-14,18-20H,5-6,8,10-12H2,1-4H3;1H/t18-,19?,20?;/m0./s1
InChIKeyKWPCJEOMHFZPPI-ZBMFEAOPSA-N
MW394.40 g/mol
LogP-1.05
Rot. Bonds2

About (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

(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 (PubChem CID 18597967) has the molecular formula C20H32BrN3 and a molecular weight of 394.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18597967
Molecular FormulaC20H32BrN3
Molecular Weight394.40 g/mol
Exact Mass393.18
IUPAC Name(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
SMILESCCN1CCN(C(C)C)C2C1C(C)=C[NH+]1C3=C(CCC=C3)C[C@@H]21.[Br-]
InChIInChI=1S/C20H31N3.BrH/c1-5-21-10-11-22(14(2)3)20-18-12-16-8-6-7-9-17(16)23(18)13-15(4)19(20)21;/h7,9,13-14,18-20H,5-6,8,10-12H2,1-4H3;1H/t18-,19?,20?;/m0./s1
InChIKeyKWPCJEOMHFZPPI-ZBMFEAOPSA-N
XLogP-1.05
TPSA10.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CCN(C(C)C)C2C1C(C)=C[NH+]1C3=C(CCC=C3)C[C@@H]21.[Br-].
What is the InChIKey of (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?
The InChIKey is KWPCJEOMHFZPPI-ZBMFEAOPSA-N. The full InChI is InChI=1S/C20H31N3.BrH/c1-5-21-10-11-22(14(2)3)20-18-12-16-8-6-7-9-17(16)23(18)13-15(4)19(20)21;/h7,9,13-14,18-20H,5-6,8,10-12H2,1-4H3;1H/t18-,19?,20?;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 394.40 g/mol, XLogP of -1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18597967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).