2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepine-1,5-diium

C9H18N2+2 — CID 162466510

IUPAC2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepine-1,5-diium
SMILESC1CCC2=[N+](CC1)CCC[NH2+]2
InChIInChI=1S/C9H16N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h1-8H2/p+2
InChIKeyGQHTUMJGOHRCHB-UHFFFAOYSA-P
MW154.26 g/mol
LogP-0.06
Rot. Bonds

About 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepine-1,5-diium

2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepine-1,5-diium (PubChem CID 162466510) has the molecular formula C9H18N2+2 and a molecular weight of 154.26 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepine-1,5-diium.

Molecular Properties

Compound Name2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepine-1,5-diium
PubChem CID162466510
Molecular FormulaC9H18N2+2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepine-1,5-diium
SMILESC1CCC2=[N+](CC1)CCC[NH2+]2
InChIInChI=1S/C9H16N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h1-8H2/p+2
InChIKeyGQHTUMJGOHRCHB-UHFFFAOYSA-P
XLogP-0.06
TPSA19.62 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

azepan-1-ium-2-one
CID 134859792
1-methyl-2,3,5,6,7,8-hexahydro-1H-indolizin-4-ium
CID 12842033
2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylic acid
CID 11217808
1-(113C)methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium
CID 11833318
1-(4,5-dimethyl-1,3-dithiol-2-ylidene)piperidin-1-ium
CID 2781257
1-(4-methyl-1,3-diselenol-2-ylidene)piperidin-1-ium
CID 134908844
2-(iodomethyl)-2-methyl-5,6,7,8-tetrahydro-3H-[1,3]oxazolo[3,2-a]pyridin-4-ium iodide
CID 10692748
(1Z)-bicyclo[10.8.0]icos-1(12)-ene
CID 5377998
pentacyclo[14.12.0.02,15.08,23.09,22]octacosa-1(16),2(15),8,22-tetraene
CID 15164275
1-(3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]diselenol-2-ylidene)piperidin-1-ium
CID 102375377
2,6-di(piperidin-1-ium-1-ylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiole-4,8-diol
CID 90716245
1-hydroxy-3-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
CID 177460091

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepine-1,5-diium?
The IUPAC name of 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepine-1,5-diium (CID 162466510) is 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepine-1,5-diium.
What is the SMILES notation for 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepine-1,5-diium?
The canonical SMILES for 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepine-1,5-diium is C1CCC2=[N+](CC1)CCC[NH2+]2.
What is the InChIKey of 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepine-1,5-diium?
The InChIKey is GQHTUMJGOHRCHB-UHFFFAOYSA-P. The full InChI is InChI=1S/C9H16N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h1-8H2/p+2.
What are the key properties of 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepine-1,5-diium?
2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepine-1,5-diium has a molecular weight of 154.26 g/mol, XLogP of -0.06, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepine-1,5-diium is sourced from PubChem (CID 162466510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).