(12R,14R,15S)-1-benzyl-4,8,11-triaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadecane-12-carbonitrile bromide

C19H26BrN5 — CID 71613777

IUPAC(12R,14R,15S)-1-benzyl-4,8,11-triaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadecane-12-carbonitrile bromide
SMILESN#C[C@H]1C[N+]2(Cc3ccccc3)CCN3CCCN4CCN1[C@H]2[C@@H]43.[Br-]
InChIInChI=1S/C19H26N5.BrH/c20-13-17-15-24(14-16-5-2-1-3-6-16)12-11-22-8-4-7-21-9-10-23(17)19(24)18(21)22;/h1-3,5-6,17-19H,4,7-12,14-15H2;1H/q+1;/p-1/t17-,18-,19+,24?;/m0./s1
InChIKeyRIKFGJAKSZPHCX-NTXBQVDLSA-M
MW404.36 g/mol
LogP-2.10
Rot. Bonds2

About (12R,14R,15S)-1-benzyl-4,8,11-triaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadecane-12-carbonitrile bromide

(12R,14R,15S)-1-benzyl-4,8,11-triaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadecane-12-carbonitrile bromide (PubChem CID 71613777) has the molecular formula C19H26BrN5 and a molecular weight of 404.36 g/mol. Its IUPAC name is (12R,14R,15S)-1-benzyl-4,8,11-triaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadecane-12-carbonitrile bromide.

Molecular Properties

Compound Name(12R,14R,15S)-1-benzyl-4,8,11-triaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadecane-12-carbonitrile bromide
PubChem CID71613777
Molecular FormulaC19H26BrN5
Molecular Weight404.36 g/mol
Exact Mass403.14
IUPAC Name(12R,14R,15S)-1-benzyl-4,8,11-triaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadecane-12-carbonitrile bromide
SMILESN#C[C@H]1C[N+]2(Cc3ccccc3)CCN3CCCN4CCN1[C@H]2[C@@H]43.[Br-]
InChIInChI=1S/C19H26N5.BrH/c20-13-17-15-24(14-16-5-2-1-3-6-16)12-11-22-8-4-7-21-9-10-23(17)19(24)18(21)22;/h1-3,5-6,17-19H,4,7-12,14-15H2;1H/q+1;/p-1/t17-,18-,19+,24?;/m0./s1
InChIKeyRIKFGJAKSZPHCX-NTXBQVDLSA-M
XLogP-2.10
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 5-2.10
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 (12R,14R,15S)-1-benzyl-4,8,11-triaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadecane-12-carbonitrile bromide?
The IUPAC name of (12R,14R,15S)-1-benzyl-4,8,11-triaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadecane-12-carbonitrile bromide (CID 71613777) is (12R,14R,15S)-1-benzyl-4,8,11-triaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadecane-12-carbonitrile bromide.
What is the SMILES notation for (12R,14R,15S)-1-benzyl-4,8,11-triaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadecane-12-carbonitrile bromide?
The canonical SMILES for (12R,14R,15S)-1-benzyl-4,8,11-triaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadecane-12-carbonitrile bromide is N#C[C@H]1C[N+]2(Cc3ccccc3)CCN3CCCN4CCN1[C@H]2[C@@H]43.[Br-].
What is the InChIKey of (12R,14R,15S)-1-benzyl-4,8,11-triaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadecane-12-carbonitrile bromide?
The InChIKey is RIKFGJAKSZPHCX-NTXBQVDLSA-M. The full InChI is InChI=1S/C19H26N5.BrH/c20-13-17-15-24(14-16-5-2-1-3-6-16)12-11-22-8-4-7-21-9-10-23(17)19(24)18(21)22;/h1-3,5-6,17-19H,4,7-12,14-15H2;1H/q+1;/p-1/t17-,18-,19+,24?;/m0./s1.
What are the key properties of (12R,14R,15S)-1-benzyl-4,8,11-triaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadecane-12-carbonitrile bromide?
(12R,14R,15S)-1-benzyl-4,8,11-triaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadecane-12-carbonitrile bromide has a molecular weight of 404.36 g/mol, XLogP of -2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,14R,15S)-1-benzyl-4,8,11-triaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadecane-12-carbonitrile bromide is sourced from PubChem (CID 71613777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).