2-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl)-N,N-dimethylethanamine;tetrahydrobromide

C19H39Br4N5 — CID 71676725

IUPAC2-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl)-N,N-dimethylethanamine;tetrahydrobromide
SMILESBr.Br.Br.Br.CC1NCCCN(CCN(C)C)CCCNC(C)c2cccc1n2
InChIInChI=1S/C19H35N5.4BrH/c1-16-18-8-5-9-19(22-18)17(2)21-11-7-13-24(12-6-10-20-16)15-14-23(3)4;;;;/h5,8-9,16-17,20-21H,6-7,10-15H2,1-4H3;4*1H
InChIKeyDUDSCHIWNATLFE-UHFFFAOYSA-N
MW657.17 g/mol
LogP4.35
Rot. Bonds3

About 2-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl)-N,N-dimethylethanamine;tetrahydrobromide

2-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl)-N,N-dimethylethanamine;tetrahydrobromide (PubChem CID 71676725) has the molecular formula C19H39Br4N5 and a molecular weight of 657.17 g/mol. Its IUPAC name is 2-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl)-N,N-dimethylethanamine;tetrahydrobromide.

Molecular Properties

Compound Name2-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl)-N,N-dimethylethanamine;tetrahydrobromide
PubChem CID71676725
Molecular FormulaC19H39Br4N5
Molecular Weight657.17 g/mol
Exact Mass652.99
IUPAC Name2-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl)-N,N-dimethylethanamine;tetrahydrobromide
SMILESBr.Br.Br.Br.CC1NCCCN(CCN(C)C)CCCNC(C)c2cccc1n2
InChIInChI=1S/C19H35N5.4BrH/c1-16-18-8-5-9-19(22-18)17(2)21-11-7-13-24(12-6-10-20-16)15-14-23(3)4;;;;/h5,8-9,16-17,20-21H,6-7,10-15H2,1-4H3;4*1H
InChIKeyDUDSCHIWNATLFE-UHFFFAOYSA-N
XLogP4.35
TPSA43.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.17
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl)-N,N-dimethylethanamine;tetrahydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl)-N,N-dimethylethanamine;tetrahydrobromide?
The IUPAC name of 2-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl)-N,N-dimethylethanamine;tetrahydrobromide (CID 71676725) is 2-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl)-N,N-dimethylethanamine;tetrahydrobromide.
What is the SMILES notation for 2-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl)-N,N-dimethylethanamine;tetrahydrobromide?
The canonical SMILES for 2-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl)-N,N-dimethylethanamine;tetrahydrobromide is Br.Br.Br.Br.CC1NCCCN(CCN(C)C)CCCNC(C)c2cccc1n2.
What is the InChIKey of 2-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl)-N,N-dimethylethanamine;tetrahydrobromide?
The InChIKey is DUDSCHIWNATLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5.4BrH/c1-16-18-8-5-9-19(22-18)17(2)21-11-7-13-24(12-6-10-20-16)15-14-23(3)4;;;;/h5,8-9,16-17,20-21H,6-7,10-15H2,1-4H3;4*1H.
What are the key properties of 2-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl)-N,N-dimethylethanamine;tetrahydrobromide?
2-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl)-N,N-dimethylethanamine;tetrahydrobromide has a molecular weight of 657.17 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl)-N,N-dimethylethanamine;tetrahydrobromide is sourced from PubChem (CID 71676725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).