cis-(1S,2R)-N,N-diethyl-1-phenyl-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)cyclopropane-1-carboxamide bromide

C21H32BrN5O — CID 134990707

IUPACcis-(1S,2R)-N,N-diethyl-1-phenyl-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)cyclopropane-1-carboxamide bromide
SMILESCCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1C[N+]12CN3CN(CN(C3)C1)C2.[Br-]
InChIInChI=1S/C21H32N5O.BrH/c1-3-25(4-2)20(27)21(18-8-6-5-7-9-18)10-19(21)11-26-15-22-12-23(16-26)14-24(13-22)17-26;/h5-9,19H,3-4,10-17H2,1-2H3;1H/q+1;/p-1/t19-,21+;/m0./s1
InChIKeyFZMQFAIQHJXXPR-LZAGWAHOSA-M
MW450.43 g/mol
LogP-1.67
Rot. Bonds6

About cis-(1S,2R)-N,N-diethyl-1-phenyl-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)cyclopropane-1-carboxamide bromide

cis-(1S,2R)-N,N-diethyl-1-phenyl-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)cyclopropane-1-carboxamide bromide (PubChem CID 134990707) has the molecular formula C21H32BrN5O and a molecular weight of 450.43 g/mol. Its IUPAC name is cis-(1S,2R)-N,N-diethyl-1-phenyl-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)cyclopropane-1-carboxamide bromide.

Molecular Properties

Compound Namecis-(1S,2R)-N,N-diethyl-1-phenyl-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)cyclopropane-1-carboxamide bromide
PubChem CID134990707
Molecular FormulaC21H32BrN5O
Molecular Weight450.43 g/mol
Exact Mass449.18
IUPAC Namecis-(1S,2R)-N,N-diethyl-1-phenyl-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)cyclopropane-1-carboxamide bromide
SMILESCCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1C[N+]12CN3CN(CN(C3)C1)C2.[Br-]
InChIInChI=1S/C21H32N5O.BrH/c1-3-25(4-2)20(27)21(18-8-6-5-7-9-18)10-19(21)11-26-15-22-12-23(16-26)14-24(13-22)17-26;/h5-9,19H,3-4,10-17H2,1-2H3;1H/q+1;/p-1/t19-,21+;/m0./s1
InChIKeyFZMQFAIQHJXXPR-LZAGWAHOSA-M
XLogP-1.67
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 5-1.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N,N-diethyl-1-phenyl-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)cyclopropane-1-carboxamide bromide?
The IUPAC name of cis-(1S,2R)-N,N-diethyl-1-phenyl-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)cyclopropane-1-carboxamide bromide (CID 134990707) is cis-(1S,2R)-N,N-diethyl-1-phenyl-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)cyclopropane-1-carboxamide bromide.
What is the SMILES notation for cis-(1S,2R)-N,N-diethyl-1-phenyl-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)cyclopropane-1-carboxamide bromide?
The canonical SMILES for cis-(1S,2R)-N,N-diethyl-1-phenyl-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)cyclopropane-1-carboxamide bromide is CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1C[N+]12CN3CN(CN(C3)C1)C2.[Br-].
What is the InChIKey of cis-(1S,2R)-N,N-diethyl-1-phenyl-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)cyclopropane-1-carboxamide bromide?
The InChIKey is FZMQFAIQHJXXPR-LZAGWAHOSA-M. The full InChI is InChI=1S/C21H32N5O.BrH/c1-3-25(4-2)20(27)21(18-8-6-5-7-9-18)10-19(21)11-26-15-22-12-23(16-26)14-24(13-22)17-26;/h5-9,19H,3-4,10-17H2,1-2H3;1H/q+1;/p-1/t19-,21+;/m0./s1.
What are the key properties of cis-(1S,2R)-N,N-diethyl-1-phenyl-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)cyclopropane-1-carboxamide bromide?
cis-(1S,2R)-N,N-diethyl-1-phenyl-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)cyclopropane-1-carboxamide bromide has a molecular weight of 450.43 g/mol, XLogP of -1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N,N-diethyl-1-phenyl-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)cyclopropane-1-carboxamide bromide is sourced from PubChem (CID 134990707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).