1,1-dimethyl-4-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-ium

C21H27N2+ — CID 131879904

IUPAC1,1-dimethyl-4-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-ium
SMILESC[N+]1(C)CCN(C2Cc3ccccc3Cc3ccccc32)CC1
InChIInChI=1S/C21H27N2/c1-23(2)13-11-22(12-14-23)21-16-18-8-4-3-7-17(18)15-19-9-5-6-10-20(19)21/h3-10,21H,11-16H2,1-2H3/q+1
InChIKeyLGBISJBSILJJNV-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.27
Rot. Bonds1

About 1,1-dimethyl-4-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-ium

1,1-dimethyl-4-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-ium (PubChem CID 131879904) has the molecular formula C21H27N2+ and a molecular weight of 307.46 g/mol. Its IUPAC name is 1,1-dimethyl-4-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-ium.

Molecular Properties

Compound Name1,1-dimethyl-4-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-ium
PubChem CID131879904
Molecular FormulaC21H27N2+
Molecular Weight307.46 g/mol
Exact Mass307.22
IUPAC Name1,1-dimethyl-4-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-ium
SMILESC[N+]1(C)CCN(C2Cc3ccccc3Cc3ccccc32)CC1
InChIInChI=1S/C21H27N2/c1-23(2)13-11-22(12-14-23)21-16-18-8-4-3-7-17(18)15-19-9-5-6-10-20(19)21/h3-10,21H,11-16H2,1-2H3/q+1
InChIKeyLGBISJBSILJJNV-UHFFFAOYSA-N
XLogP3.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.27
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 1,1-dimethyl-4-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-ium?
The IUPAC name of 1,1-dimethyl-4-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-ium (CID 131879904) is 1,1-dimethyl-4-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-ium.
What is the SMILES notation for 1,1-dimethyl-4-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-ium?
The canonical SMILES for 1,1-dimethyl-4-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-ium is C[N+]1(C)CCN(C2Cc3ccccc3Cc3ccccc32)CC1.
What is the InChIKey of 1,1-dimethyl-4-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-ium?
The InChIKey is LGBISJBSILJJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N2/c1-23(2)13-11-22(12-14-23)21-16-18-8-4-3-7-17(18)15-19-9-5-6-10-20(19)21/h3-10,21H,11-16H2,1-2H3/q+1.
What are the key properties of 1,1-dimethyl-4-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-ium?
1,1-dimethyl-4-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-ium has a molecular weight of 307.46 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-ium is sourced from PubChem (CID 131879904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).