(1R,2R)-11-methyl-14-aza-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaene bromide

C21H25BrN2 — CID 11014501

IUPAC(1R,2R)-11-methyl-14-aza-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaene bromide
SMILESC[N+]12CCc3ccccc3[C@@H]1[C@H]1c3ccccc3CCN1CC2.[Br-]
InChIInChI=1S/C21H25N2.BrH/c1-23-14-11-17-7-3-5-9-19(17)21(23)20-18-8-4-2-6-16(18)10-12-22(20)13-15-23;/h2-9,20-21H,10-15H2,1H3;1H/q+1;/p-1/t20-,21-,23?;/m1./s1
InChIKeyNEAMPNIHRVNKCD-BVGNPBEMSA-M
MW385.35 g/mol
LogP0.35
Rot. Bonds

About (1R,2R)-11-methyl-14-aza-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaene bromide

(1R,2R)-11-methyl-14-aza-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaene bromide (PubChem CID 11014501) has the molecular formula C21H25BrN2 and a molecular weight of 385.35 g/mol. Its IUPAC name is (1R,2R)-11-methyl-14-aza-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaene bromide.

Molecular Properties

Compound Name(1R,2R)-11-methyl-14-aza-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaene bromide
PubChem CID11014501
Molecular FormulaC21H25BrN2
Molecular Weight385.35 g/mol
Exact Mass384.12
IUPAC Name(1R,2R)-11-methyl-14-aza-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaene bromide
SMILESC[N+]12CCc3ccccc3[C@@H]1[C@H]1c3ccccc3CCN1CC2.[Br-]
InChIInChI=1S/C21H25N2.BrH/c1-23-14-11-17-7-3-5-9-19(17)21(23)20-18-8-4-2-6-16(18)10-12-22(20)13-15-23;/h2-9,20-21H,10-15H2,1H3;1H/q+1;/p-1/t20-,21-,23?;/m1./s1
InChIKeyNEAMPNIHRVNKCD-BVGNPBEMSA-M
XLogP0.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1R,2R)-11-methyl-14-aza-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaene bromide?
The IUPAC name of (1R,2R)-11-methyl-14-aza-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaene bromide (CID 11014501) is (1R,2R)-11-methyl-14-aza-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaene bromide.
What is the SMILES notation for (1R,2R)-11-methyl-14-aza-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaene bromide?
The canonical SMILES for (1R,2R)-11-methyl-14-aza-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaene bromide is C[N+]12CCc3ccccc3[C@@H]1[C@H]1c3ccccc3CCN1CC2.[Br-].
What is the InChIKey of (1R,2R)-11-methyl-14-aza-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaene bromide?
The InChIKey is NEAMPNIHRVNKCD-BVGNPBEMSA-M. The full InChI is InChI=1S/C21H25N2.BrH/c1-23-14-11-17-7-3-5-9-19(17)21(23)20-18-8-4-2-6-16(18)10-12-22(20)13-15-23;/h2-9,20-21H,10-15H2,1H3;1H/q+1;/p-1/t20-,21-,23?;/m1./s1.
What are the key properties of (1R,2R)-11-methyl-14-aza-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaene bromide?
(1R,2R)-11-methyl-14-aza-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaene bromide has a molecular weight of 385.35 g/mol, XLogP of 0.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-11-methyl-14-aza-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaene bromide is sourced from PubChem (CID 11014501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).