(1S,8S)-10-bromo-16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene

C21H25BrNO2+ — CID 10051803

IUPAC(1S,8S)-10-bromo-16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene
SMILESCCOC1(OCC)[C@H]2c3c(Br)cccc3[C@H]([n+]3ccccc32)C1(C)C
InChIInChI=1S/C21H25BrNO2/c1-5-24-21(25-6-2)18-16-12-7-8-13-23(16)19(20(21,3)4)14-10-9-11-15(22)17(14)18/h7-13,18-19H,5-6H2,1-4H3/q+1/t18-,19+/m1/s1
InChIKeyVSBDNMJNZDGYRX-MOPGFXCFSA-N
MW403.34 g/mol
LogP4.58
Rot. Bonds4

About (1S,8S)-10-bromo-16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene

(1S,8S)-10-bromo-16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene (PubChem CID 10051803) has the molecular formula C21H25BrNO2+ and a molecular weight of 403.34 g/mol. Its IUPAC name is (1S,8S)-10-bromo-16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene.

Molecular Properties

Compound Name(1S,8S)-10-bromo-16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene
PubChem CID10051803
Molecular FormulaC21H25BrNO2+
Molecular Weight403.34 g/mol
Exact Mass402.11
IUPAC Name(1S,8S)-10-bromo-16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene
SMILESCCOC1(OCC)[C@H]2c3c(Br)cccc3[C@H]([n+]3ccccc32)C1(C)C
InChIInChI=1S/C21H25BrNO2/c1-5-24-21(25-6-2)18-16-12-7-8-13-23(16)19(20(21,3)4)14-10-9-11-15(22)17(14)18/h7-13,18-19H,5-6H2,1-4H3/q+1/t18-,19+/m1/s1
InChIKeyVSBDNMJNZDGYRX-MOPGFXCFSA-N
XLogP4.58
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,8S)-10-bromo-16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene?
The IUPAC name of (1S,8S)-10-bromo-16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene (CID 10051803) is (1S,8S)-10-bromo-16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene.
What is the SMILES notation for (1S,8S)-10-bromo-16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene?
The canonical SMILES for (1S,8S)-10-bromo-16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene is CCOC1(OCC)[C@H]2c3c(Br)cccc3[C@H]([n+]3ccccc32)C1(C)C.
What is the InChIKey of (1S,8S)-10-bromo-16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene?
The InChIKey is VSBDNMJNZDGYRX-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H25BrNO2/c1-5-24-21(25-6-2)18-16-12-7-8-13-23(16)19(20(21,3)4)14-10-9-11-15(22)17(14)18/h7-13,18-19H,5-6H2,1-4H3/q+1/t18-,19+/m1/s1.
What are the key properties of (1S,8S)-10-bromo-16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene?
(1S,8S)-10-bromo-16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene has a molecular weight of 403.34 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-10-bromo-16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene is sourced from PubChem (CID 10051803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).