(3aS,8aR)-1,4,7-trimethyl-3,3a,6,8a-tetrahydroimidazo[4,5-e][1,4]diazepin-1-ium-5,8-dione

C9H15N4O2+ — CID 7179880

IUPAC(3aS,8aR)-1,4,7-trimethyl-3,3a,6,8a-tetrahydroimidazo[4,5-e][1,4]diazepin-1-ium-5,8-dione
SMILESCN1CC(=O)N(C)[C@@H]2NC=[N+](C)[C@H]2C1=O
InChIInChI=1S/C9H14N4O2/c1-11-4-6(14)13(3)8-7(9(11)15)12(2)5-10-8/h5,7-8H,4H2,1-3H3/p+1/t7-,8+/m1/s1
InChIKeyQLVHOUNJKRHHKB-SFYZADRCSA-O
MW211.24 g/mol
LogP-2.11
Rot. Bonds

About (3aS,8aR)-1,4,7-trimethyl-3,3a,6,8a-tetrahydroimidazo[4,5-e][1,4]diazepin-1-ium-5,8-dione

(3aS,8aR)-1,4,7-trimethyl-3,3a,6,8a-tetrahydroimidazo[4,5-e][1,4]diazepin-1-ium-5,8-dione (PubChem CID 7179880) has the molecular formula C9H15N4O2+ and a molecular weight of 211.24 g/mol. Its IUPAC name is (3aS,8aR)-1,4,7-trimethyl-3,3a,6,8a-tetrahydroimidazo[4,5-e][1,4]diazepin-1-ium-5,8-dione.

Molecular Properties

Compound Name(3aS,8aR)-1,4,7-trimethyl-3,3a,6,8a-tetrahydroimidazo[4,5-e][1,4]diazepin-1-ium-5,8-dione
PubChem CID7179880
Molecular FormulaC9H15N4O2+
Molecular Weight211.24 g/mol
Exact Mass211.12
IUPAC Name(3aS,8aR)-1,4,7-trimethyl-3,3a,6,8a-tetrahydroimidazo[4,5-e][1,4]diazepin-1-ium-5,8-dione
SMILESCN1CC(=O)N(C)[C@@H]2NC=[N+](C)[C@H]2C1=O
InChIInChI=1S/C9H14N4O2/c1-11-4-6(14)13(3)8-7(9(11)15)12(2)5-10-8/h5,7-8H,4H2,1-3H3/p+1/t7-,8+/m1/s1
InChIKeyQLVHOUNJKRHHKB-SFYZADRCSA-O
XLogP-2.11
TPSA55.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 5-2.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,8aR)-1,4,7-trimethyl-3,3a,6,8a-tetrahydroimidazo[4,5-e][1,4]diazepin-1-ium-5,8-dione?
The IUPAC name of (3aS,8aR)-1,4,7-trimethyl-3,3a,6,8a-tetrahydroimidazo[4,5-e][1,4]diazepin-1-ium-5,8-dione (CID 7179880) is (3aS,8aR)-1,4,7-trimethyl-3,3a,6,8a-tetrahydroimidazo[4,5-e][1,4]diazepin-1-ium-5,8-dione.
What is the SMILES notation for (3aS,8aR)-1,4,7-trimethyl-3,3a,6,8a-tetrahydroimidazo[4,5-e][1,4]diazepin-1-ium-5,8-dione?
The canonical SMILES for (3aS,8aR)-1,4,7-trimethyl-3,3a,6,8a-tetrahydroimidazo[4,5-e][1,4]diazepin-1-ium-5,8-dione is CN1CC(=O)N(C)[C@@H]2NC=[N+](C)[C@H]2C1=O.
What is the InChIKey of (3aS,8aR)-1,4,7-trimethyl-3,3a,6,8a-tetrahydroimidazo[4,5-e][1,4]diazepin-1-ium-5,8-dione?
The InChIKey is QLVHOUNJKRHHKB-SFYZADRCSA-O. The full InChI is InChI=1S/C9H14N4O2/c1-11-4-6(14)13(3)8-7(9(11)15)12(2)5-10-8/h5,7-8H,4H2,1-3H3/p+1/t7-,8+/m1/s1.
What are the key properties of (3aS,8aR)-1,4,7-trimethyl-3,3a,6,8a-tetrahydroimidazo[4,5-e][1,4]diazepin-1-ium-5,8-dione?
(3aS,8aR)-1,4,7-trimethyl-3,3a,6,8a-tetrahydroimidazo[4,5-e][1,4]diazepin-1-ium-5,8-dione has a molecular weight of 211.24 g/mol, XLogP of -2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aR)-1,4,7-trimethyl-3,3a,6,8a-tetrahydroimidazo[4,5-e][1,4]diazepin-1-ium-5,8-dione is sourced from PubChem (CID 7179880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).