1-tert-butyl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-ium

C14H29N2+ — CID 91308454

IUPAC1-tert-butyl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-ium
SMILESCC(C)(C)[N+]1(C)CCCN2CCCCCC21
InChIInChI=1S/C14H29N2/c1-14(2,3)16(4)12-8-11-15-10-7-5-6-9-13(15)16/h13H,5-12H2,1-4H3/q+1
InChIKeyOIRFTXSPVFSHOF-UHFFFAOYSA-N
MW225.40 g/mol
LogP2.84
Rot. Bonds

About 1-tert-butyl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-ium

1-tert-butyl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-ium (PubChem CID 91308454) has the molecular formula C14H29N2+ and a molecular weight of 225.40 g/mol. Its IUPAC name is 1-tert-butyl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-ium.

Molecular Properties

Compound Name1-tert-butyl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-ium
PubChem CID91308454
Molecular FormulaC14H29N2+
Molecular Weight225.40 g/mol
Exact Mass225.23
IUPAC Name1-tert-butyl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-ium
SMILESCC(C)(C)[N+]1(C)CCCN2CCCCCC21
InChIInChI=1S/C14H29N2/c1-14(2,3)16(4)12-8-11-15-10-7-5-6-9-13(15)16/h13H,5-12H2,1-4H3/q+1
InChIKeyOIRFTXSPVFSHOF-UHFFFAOYSA-N
XLogP2.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 52.84
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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Related Compounds

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CID 70559144
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CID 23151203
1-cyclooctylpyrrolidine
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1-cyclooctylpiperidine
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1-cyclohexylpiperidine;methane
CID 143122486
2-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
CID 122520116
(15R,16R)-1,8-dimethyl-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane
CID 12023128
1-cyclopropylpiperidine
CID 10909573
1-azabicyclo[9.1.0]dodecane
CID 87228787
1-[4-(2,2-dimethylpropyl)cyclohexyl]piperidine
CID 158827184
butane;bis(1-cyclohexylpyrrolidine);dihydrate
CID 175247747
1-(3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-yl)-2-methylpropane-2-thiol
CID 126695151

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-ium?
The IUPAC name of 1-tert-butyl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-ium (CID 91308454) is 1-tert-butyl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-ium.
What is the SMILES notation for 1-tert-butyl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-ium?
The canonical SMILES for 1-tert-butyl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-ium is CC(C)(C)[N+]1(C)CCCN2CCCCCC21.
What is the InChIKey of 1-tert-butyl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-ium?
The InChIKey is OIRFTXSPVFSHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N2/c1-14(2,3)16(4)12-8-11-15-10-7-5-6-9-13(15)16/h13H,5-12H2,1-4H3/q+1.
What are the key properties of 1-tert-butyl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-ium?
1-tert-butyl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-ium has a molecular weight of 225.40 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-ium is sourced from PubChem (CID 91308454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).