7,8-diethyl-5,7-dimethyl-8-prop-1-en-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene

C18H29BN3+ — CID 90891338

IUPAC7,8-diethyl-5,7-dimethyl-8-prop-1-en-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
SMILESC=C(C)C1(CC)[n+]2ccccc2N2CCN(C)B2C1(C)CC
InChIInChI=1S/C18H29BN3/c1-7-17(5)18(8-2,15(3)4)21-12-10-9-11-16(21)22-14-13-20(6)19(17)22/h9-12H,3,7-8,13-14H2,1-2,4-6H3/q+1
InChIKeyCJYNRLXWDQFYHV-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.08
Rot. Bonds3

About 7,8-diethyl-5,7-dimethyl-8-prop-1-en-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene

7,8-diethyl-5,7-dimethyl-8-prop-1-en-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene (PubChem CID 90891338) has the molecular formula C18H29BN3+ and a molecular weight of 298.26 g/mol. Its IUPAC name is 7,8-diethyl-5,7-dimethyl-8-prop-1-en-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene.

Molecular Properties

Compound Name7,8-diethyl-5,7-dimethyl-8-prop-1-en-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
PubChem CID90891338
Molecular FormulaC18H29BN3+
Molecular Weight298.26 g/mol
Exact Mass298.24
IUPAC Name7,8-diethyl-5,7-dimethyl-8-prop-1-en-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
SMILESC=C(C)C1(CC)[n+]2ccccc2N2CCN(C)B2C1(C)CC
InChIInChI=1S/C18H29BN3/c1-7-17(5)18(8-2,15(3)4)21-12-10-9-11-16(21)22-14-13-20(6)19(17)22/h9-12H,3,7-8,13-14H2,1-2,4-6H3/q+1
InChIKeyCJYNRLXWDQFYHV-UHFFFAOYSA-N
XLogP3.08
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-diethyl-5,7-dimethyl-8-prop-1-en-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The IUPAC name of 7,8-diethyl-5,7-dimethyl-8-prop-1-en-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene (CID 90891338) is 7,8-diethyl-5,7-dimethyl-8-prop-1-en-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene.
What is the SMILES notation for 7,8-diethyl-5,7-dimethyl-8-prop-1-en-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The canonical SMILES for 7,8-diethyl-5,7-dimethyl-8-prop-1-en-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene is C=C(C)C1(CC)[n+]2ccccc2N2CCN(C)B2C1(C)CC.
What is the InChIKey of 7,8-diethyl-5,7-dimethyl-8-prop-1-en-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The InChIKey is CJYNRLXWDQFYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BN3/c1-7-17(5)18(8-2,15(3)4)21-12-10-9-11-16(21)22-14-13-20(6)19(17)22/h9-12H,3,7-8,13-14H2,1-2,4-6H3/q+1.
What are the key properties of 7,8-diethyl-5,7-dimethyl-8-prop-1-en-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
7,8-diethyl-5,7-dimethyl-8-prop-1-en-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene has a molecular weight of 298.26 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-diethyl-5,7-dimethyl-8-prop-1-en-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene is sourced from PubChem (CID 90891338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).