bis(9-tert-butyl-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium);bis(1-tert-butyl-7-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-ium);8-tert-butyl-1-methyl-3,5,6,7-tetrahydroimidazo[1,2-a]pyrimidine-1,4-diium;8-tert-butyl-1-methyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidin-1-ium

C66H131N18+7 — CID 158874815

About bis(9-tert-butyl-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium);bis(1-tert-butyl-7-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-ium);8-tert-butyl-1-methyl-3,5,6,7-tetrahydroimidazo[1,2-a]pyrimidine-1,4-diium;8-tert-butyl-1-methyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidin-1-ium

bis(9-tert-butyl-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium);bis(1-tert-butyl-7-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-ium);8-tert-butyl-1-methyl-3,5,6,7-tetrahydroimidazo[1,2-a]pyrimidine-1,4-diium;8-tert-butyl-1-methyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidin-1-ium (PubChem CID 158874815) has the molecular formula C66H131N18+7 and a molecular weight of 1176.90 g/mol. Its IUPAC name is bis(9-tert-butyl-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium);bis(1-tert-butyl-7-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-ium);8-tert-butyl-1-methyl-3,5,6,7-tetrahydroimidazo[1,2-a]pyrimidine-1,4-diium;8-tert-butyl-1-methyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidin-1-ium.

Molecular Properties

• Compound Name: bis(9-tert-butyl-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium);bis(1-tert-butyl-7-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-ium);8-tert-butyl-1-methyl-3,5,6,7-tetrahydroimidazo[1,2-a]pyrimidine-1,4-diium;8-tert-butyl-1-methyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidin-1-ium
• PubChem CID: 158874815
• Molecular Formula: C66H131N18+7
• Molecular Weight: 1176.90 g/mol
• Exact Mass: 1176.08
• IUPAC Name: bis(9-tert-butyl-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium);bis(1-tert-butyl-7-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-ium);8-tert-butyl-1-methyl-3,5,6,7-tetrahydroimidazo[1,2-a]pyrimidine-1,4-diium;8-tert-butyl-1-methyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidin-1-ium
• SMILES: C[N+]1=C2N(CCCN2C(C)(C)C)CC1.C[N+]1=C2N(CCCN2C(C)(C)C)CCC1.C[N+]1=C2N(CCCN2C(C)(C)C)CCC1.C[N+]1=C2N(CCN2C(C)(C)C)CC1.C[N+]1=C2N(CCN2C(C)(C)C)CC1.C[N+]1=CC[N+]2=C1N(C(C)(C)C)CCC2
• InChI: InChI=1S/2C12H24N3.C11H22N3.C11H21N3.2C10H20N3/c2*1-12(2,3)15-10-6-9-14-8-5-7-13(4)11(14)15;2*1-11(2,3)14-7-5-6-13-9-8-12(4)10(13)14;2*1-10(2,3)13-8-7-12-6-5-11(4)9(12)13/h2*5-10H2,1-4H3;5-9H2,1-4H3;8H,5-7,9H2,1-4H3;2*5-8H2,1-4H3/q3*+1;+2;2*+1
• InChIKey: FOUPUVNLZUHTBF-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 56.71 Ų
• H-Bond Acceptors: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1176.90
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(9-tert-butyl-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium);bis(1-tert-butyl-7-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-ium);8-tert-butyl-1-methyl-3,5,6,7-tetrahydroimidazo[1,2-a]pyrimidine-1,4-diium;8-tert-butyl-1-methyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidin-1-ium?

The IUPAC name of bis(9-tert-butyl-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium);bis(1-tert-butyl-7-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-ium);8-tert-butyl-1-methyl-3,5,6,7-tetrahydroimidazo[1,2-a]pyrimidine-1,4-diium;8-tert-butyl-1-methyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidin-1-ium (CID 158874815) is bis(9-tert-butyl-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium);bis(1-tert-butyl-7-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-ium);8-tert-butyl-1-methyl-3,5,6,7-tetrahydroimidazo[1,2-a]pyrimidine-1,4-diium;8-tert-butyl-1-methyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidin-1-ium.

What is the SMILES notation for bis(9-tert-butyl-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium);bis(1-tert-butyl-7-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-ium);8-tert-butyl-1-methyl-3,5,6,7-tetrahydroimidazo[1,2-a]pyrimidine-1,4-diium;8-tert-butyl-1-methyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidin-1-ium?

The canonical SMILES for bis(9-tert-butyl-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium);bis(1-tert-butyl-7-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-ium);8-tert-butyl-1-methyl-3,5,6,7-tetrahydroimidazo[1,2-a]pyrimidine-1,4-diium;8-tert-butyl-1-methyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidin-1-ium is C[N+]1=C2N(CCCN2C(C)(C)C)CC1.C[N+]1=C2N(CCCN2C(C)(C)C)CCC1.C[N+]1=C2N(CCCN2C(C)(C)C)CCC1.C[N+]1=C2N(CCN2C(C)(C)C)CC1.C[N+]1=C2N(CCN2C(C)(C)C)CC1.C[N+]1=CC[N+]2=C1N(C(C)(C)C)CCC2.

What is the InChIKey of bis(9-tert-butyl-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium);bis(1-tert-butyl-7-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-ium);8-tert-butyl-1-methyl-3,5,6,7-tetrahydroimidazo[1,2-a]pyrimidine-1,4-diium;8-tert-butyl-1-methyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidin-1-ium?

The InChIKey is FOUPUVNLZUHTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H24N3.C11H22N3.C11H21N3.2C10H20N3/c2*1-12(2,3)15-10-6-9-14-8-5-7-13(4)11(14)15;2*1-11(2,3)14-7-5-6-13-9-8-12(4)10(13)14;2*1-10(2,3)13-8-7-12-6-5-11(4)9(12)13/h2*5-10H2,1-4H3;5-9H2,1-4H3;8H,5-7,9H2,1-4H3;2*5-8H2,1-4H3/q3*+1;+2;2*+1.

What are the key properties of bis(9-tert-butyl-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium);bis(1-tert-butyl-7-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-ium);8-tert-butyl-1-methyl-3,5,6,7-tetrahydroimidazo[1,2-a]pyrimidine-1,4-diium;8-tert-butyl-1-methyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidin-1-ium?

bis(9-tert-butyl-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium);bis(1-tert-butyl-7-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-ium);8-tert-butyl-1-methyl-3,5,6,7-tetrahydroimidazo[1,2-a]pyrimidine-1,4-diium;8-tert-butyl-1-methyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidin-1-ium has a molecular weight of 1176.90 g/mol, XLogP of 4.61, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(9-tert-butyl-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium);bis(1-tert-butyl-7-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-ium);8-tert-butyl-1-methyl-3,5,6,7-tetrahydroimidazo[1,2-a]pyrimidine-1,4-diium;8-tert-butyl-1-methyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidin-1-ium is sourced from PubChem (CID 158874815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).