4-benzyl-1-methyl-4-piperazin-1-ylazepane;ethane;4-hexyl-1-methyl-4-piperazin-1-ylazepane

C37H70N6 — CID 142267131

IUPAC4-benzyl-1-methyl-4-piperazin-1-ylazepane;ethane;4-hexyl-1-methyl-4-piperazin-1-ylazepane
SMILESCC.CCCCCCC1(N2CCNCC2)CCCN(C)CC1.CN1CCCC(Cc2ccccc2)(N2CCNCC2)CC1
InChIInChI=1S/C18H29N3.C17H35N3.C2H6/c1-20-12-5-8-18(9-13-20,21-14-10-19-11-15-21)16-17-6-3-2-4-7-17;1-3-4-5-6-8-17(20-15-11-18-12-16-20)9-7-13-19(2)14-10-17;1-2/h2-4,6-7,19H,5,8-16H2,1H3;18H,3-16H2,1-2H3;1-2H3
InChIKeyLJDQIVVHHZDWBV-UHFFFAOYSA-N
MW599.01 g/mol
LogP5.73
Rot. Bonds9

About 4-benzyl-1-methyl-4-piperazin-1-ylazepane;ethane;4-hexyl-1-methyl-4-piperazin-1-ylazepane

4-benzyl-1-methyl-4-piperazin-1-ylazepane;ethane;4-hexyl-1-methyl-4-piperazin-1-ylazepane (PubChem CID 142267131) has the molecular formula C37H70N6 and a molecular weight of 599.01 g/mol. Its IUPAC name is 4-benzyl-1-methyl-4-piperazin-1-ylazepane;ethane;4-hexyl-1-methyl-4-piperazin-1-ylazepane.

Molecular Properties

Compound Name4-benzyl-1-methyl-4-piperazin-1-ylazepane;ethane;4-hexyl-1-methyl-4-piperazin-1-ylazepane
PubChem CID142267131
Molecular FormulaC37H70N6
Molecular Weight599.01 g/mol
Exact Mass598.57
IUPAC Name4-benzyl-1-methyl-4-piperazin-1-ylazepane;ethane;4-hexyl-1-methyl-4-piperazin-1-ylazepane
SMILESCC.CCCCCCC1(N2CCNCC2)CCCN(C)CC1.CN1CCCC(Cc2ccccc2)(N2CCNCC2)CC1
InChIInChI=1S/C18H29N3.C17H35N3.C2H6/c1-20-12-5-8-18(9-13-20,21-14-10-19-11-15-21)16-17-6-3-2-4-7-17;1-3-4-5-6-8-17(20-15-11-18-12-16-20)9-7-13-19(2)14-10-17;1-2/h2-4,6-7,19H,5,8-16H2,1H3;18H,3-16H2,1-2H3;1-2H3
InChIKeyLJDQIVVHHZDWBV-UHFFFAOYSA-N
XLogP5.73
TPSA37.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.01
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-benzyl-1-methyl-4-piperazin-1-ylazepane;ethane;4-hexyl-1-methyl-4-piperazin-1-ylazepane?
The IUPAC name of 4-benzyl-1-methyl-4-piperazin-1-ylazepane;ethane;4-hexyl-1-methyl-4-piperazin-1-ylazepane (CID 142267131) is 4-benzyl-1-methyl-4-piperazin-1-ylazepane;ethane;4-hexyl-1-methyl-4-piperazin-1-ylazepane.
What is the SMILES notation for 4-benzyl-1-methyl-4-piperazin-1-ylazepane;ethane;4-hexyl-1-methyl-4-piperazin-1-ylazepane?
The canonical SMILES for 4-benzyl-1-methyl-4-piperazin-1-ylazepane;ethane;4-hexyl-1-methyl-4-piperazin-1-ylazepane is CC.CCCCCCC1(N2CCNCC2)CCCN(C)CC1.CN1CCCC(Cc2ccccc2)(N2CCNCC2)CC1.
What is the InChIKey of 4-benzyl-1-methyl-4-piperazin-1-ylazepane;ethane;4-hexyl-1-methyl-4-piperazin-1-ylazepane?
The InChIKey is LJDQIVVHHZDWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3.C17H35N3.C2H6/c1-20-12-5-8-18(9-13-20,21-14-10-19-11-15-21)16-17-6-3-2-4-7-17;1-3-4-5-6-8-17(20-15-11-18-12-16-20)9-7-13-19(2)14-10-17;1-2/h2-4,6-7,19H,5,8-16H2,1H3;18H,3-16H2,1-2H3;1-2H3.
What are the key properties of 4-benzyl-1-methyl-4-piperazin-1-ylazepane;ethane;4-hexyl-1-methyl-4-piperazin-1-ylazepane?
4-benzyl-1-methyl-4-piperazin-1-ylazepane;ethane;4-hexyl-1-methyl-4-piperazin-1-ylazepane has a molecular weight of 599.01 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-methyl-4-piperazin-1-ylazepane;ethane;4-hexyl-1-methyl-4-piperazin-1-ylazepane is sourced from PubChem (CID 142267131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).