benzene;bis(1-heptyl-1,3-diazetidin-2-one);propane

C33H56N4O2 — CID 161035053

IUPACbenzene;bis(1-heptyl-1,3-diazetidin-2-one);propane
SMILESCCC.CCCCCCCN1CNC1=O.CCCCCCCN1CNC1=O.c1ccccc1.c1ccccc1
InChIInChI=1S/2C9H18N2O.2C6H6.C3H8/c2*1-2-3-4-5-6-7-11-8-10-9(11)12;2*1-2-4-6-5-3-1;1-3-2/h2*2-8H2,1H3,(H,10,12);2*1-6H;3H2,1-2H3
InChIKeyUADHFYHFOROTRK-UHFFFAOYSA-N
MW540.84 g/mol
LogP8.67
Rot. Bonds12

About benzene;bis(1-heptyl-1,3-diazetidin-2-one);propane

benzene;bis(1-heptyl-1,3-diazetidin-2-one);propane (PubChem CID 161035053) has the molecular formula C33H56N4O2 and a molecular weight of 540.84 g/mol. Its IUPAC name is benzene;bis(1-heptyl-1,3-diazetidin-2-one);propane.

Molecular Properties

Compound Namebenzene;bis(1-heptyl-1,3-diazetidin-2-one);propane
PubChem CID161035053
Molecular FormulaC33H56N4O2
Molecular Weight540.84 g/mol
Exact Mass540.44
IUPAC Namebenzene;bis(1-heptyl-1,3-diazetidin-2-one);propane
SMILESCCC.CCCCCCCN1CNC1=O.CCCCCCCN1CNC1=O.c1ccccc1.c1ccccc1
InChIInChI=1S/2C9H18N2O.2C6H6.C3H8/c2*1-2-3-4-5-6-7-11-8-10-9(11)12;2*1-2-4-6-5-3-1;1-3-2/h2*2-8H2,1H3,(H,10,12);2*1-6H;3H2,1-2H3
InChIKeyUADHFYHFOROTRK-UHFFFAOYSA-N
XLogP8.67
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.84
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzene;bis(1,3-diethylurea);ethane
CID 157658998
Benzene;ethane;1-heptyl-1,3-diazetidin-2-one;1-heptyl-3-methylurea
CID 157967013
Benzene;bis(1-butyl-1,3-diazetidin-2-one);propane
CID 158126869
Benzene;1-methyl-3-pentylurea;1-pentyl-1,3-diazetidin-2-one;propane
CID 158743019
Benzene;1-hexyl-1,3-diazetidin-2-one;1-hexyl-3-methylurea;propane
CID 161201305
1-diphenylphosphanyl-N-hexyl-N-(hexylcarbamoyl)formamide
CID 177433281

Frequently Asked Questions

What is the IUPAC name of benzene;bis(1-heptyl-1,3-diazetidin-2-one);propane?
The IUPAC name of benzene;bis(1-heptyl-1,3-diazetidin-2-one);propane (CID 161035053) is benzene;bis(1-heptyl-1,3-diazetidin-2-one);propane.
What is the SMILES notation for benzene;bis(1-heptyl-1,3-diazetidin-2-one);propane?
The canonical SMILES for benzene;bis(1-heptyl-1,3-diazetidin-2-one);propane is CCC.CCCCCCCN1CNC1=O.CCCCCCCN1CNC1=O.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;bis(1-heptyl-1,3-diazetidin-2-one);propane?
The InChIKey is UADHFYHFOROTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H18N2O.2C6H6.C3H8/c2*1-2-3-4-5-6-7-11-8-10-9(11)12;2*1-2-4-6-5-3-1;1-3-2/h2*2-8H2,1H3,(H,10,12);2*1-6H;3H2,1-2H3.
What are the key properties of benzene;bis(1-heptyl-1,3-diazetidin-2-one);propane?
benzene;bis(1-heptyl-1,3-diazetidin-2-one);propane has a molecular weight of 540.84 g/mol, XLogP of 8.67, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(1-heptyl-1,3-diazetidin-2-one);propane is sourced from PubChem (CID 161035053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).