1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N,N',N'-tetramethylhexane-1,6-diamine

C19H40N4 — CID 68644270

IUPAC1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N,N',N'-tetramethylhexane-1,6-diamine
SMILESC1=CN2CCCNC2CCC1.CN(C)CCCCCCN(C)C
InChIInChI=1S/C10H24N2.C9H16N2/c1-11(2)9-7-5-6-8-10-12(3)4;1-2-5-9-10-6-4-8-11(9)7-3-1/h5-10H2,1-4H3;3,7,9-10H,1-2,4-6,8H2
InChIKeyMTDSZUHSDBRBNB-UHFFFAOYSA-N
MW324.56 g/mol
LogP2.98
Rot. Bonds7

About 1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N,N',N'-tetramethylhexane-1,6-diamine

1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N,N',N'-tetramethylhexane-1,6-diamine (PubChem CID 68644270) has the molecular formula C19H40N4 and a molecular weight of 324.56 g/mol. Its IUPAC name is 1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N,N',N'-tetramethylhexane-1,6-diamine.

Molecular Properties

Compound Name1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N,N',N'-tetramethylhexane-1,6-diamine
PubChem CID68644270
Molecular FormulaC19H40N4
Molecular Weight324.56 g/mol
Exact Mass324.33
IUPAC Name1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N,N',N'-tetramethylhexane-1,6-diamine
SMILESC1=CN2CCCNC2CCC1.CN(C)CCCCCCN(C)C
InChIInChI=1S/C10H24N2.C9H16N2/c1-11(2)9-7-5-6-8-10-12(3)4;1-2-5-9-10-6-4-8-11(9)7-3-1/h5-10H2,1-4H3;3,7,9-10H,1-2,4-6,8H2
InChIKeyMTDSZUHSDBRBNB-UHFFFAOYSA-N
XLogP2.98
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.56
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N,N',N'-tetramethylhexane-1,6-diamine?
The IUPAC name of 1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N,N',N'-tetramethylhexane-1,6-diamine (CID 68644270) is 1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N,N',N'-tetramethylhexane-1,6-diamine.
What is the SMILES notation for 1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N,N',N'-tetramethylhexane-1,6-diamine?
The canonical SMILES for 1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N,N',N'-tetramethylhexane-1,6-diamine is C1=CN2CCCNC2CCC1.CN(C)CCCCCCN(C)C.
What is the InChIKey of 1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N,N',N'-tetramethylhexane-1,6-diamine?
The InChIKey is MTDSZUHSDBRBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24N2.C9H16N2/c1-11(2)9-7-5-6-8-10-12(3)4;1-2-5-9-10-6-4-8-11(9)7-3-1/h5-10H2,1-4H3;3,7,9-10H,1-2,4-6,8H2.
What are the key properties of 1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N,N',N'-tetramethylhexane-1,6-diamine?
1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N,N',N'-tetramethylhexane-1,6-diamine has a molecular weight of 324.56 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N,N',N'-tetramethylhexane-1,6-diamine is sourced from PubChem (CID 68644270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).