azane;1-decyl-2,3-dimethylbenzene;hydrate

C18H35NO — CID 174675361

IUPACazane;1-decyl-2,3-dimethylbenzene;hydrate
SMILESCCCCCCCCCCc1cccc(C)c1C.N.O
InChIInChI=1S/C18H30.H3N.H2O/c1-4-5-6-7-8-9-10-11-14-18-15-12-13-16(2)17(18)3;;/h12-13,15H,4-11,14H2,1-3H3;1H3;1H2
InChIKeyBVYIUEDPUMSHPO-UHFFFAOYSA-N
MW281.48 g/mol
LogP5.32
Rot. Bonds9

About azane;1-decyl-2,3-dimethylbenzene;hydrate

azane;1-decyl-2,3-dimethylbenzene;hydrate (PubChem CID 174675361) has the molecular formula C18H35NO and a molecular weight of 281.48 g/mol. Its IUPAC name is azane;1-decyl-2,3-dimethylbenzene;hydrate.

Molecular Properties

Compound Nameazane;1-decyl-2,3-dimethylbenzene;hydrate
PubChem CID174675361
Molecular FormulaC18H35NO
Molecular Weight281.48 g/mol
Exact Mass281.27
IUPAC Nameazane;1-decyl-2,3-dimethylbenzene;hydrate
SMILESCCCCCCCCCCc1cccc(C)c1C.N.O
InChIInChI=1S/C18H30.H3N.H2O/c1-4-5-6-7-8-9-10-11-14-18-15-12-13-16(2)17(18)3;;/h12-13,15H,4-11,14H2,1-3H3;1H3;1H2
InChIKeyBVYIUEDPUMSHPO-UHFFFAOYSA-N
XLogP5.32
TPSA66.50 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.48
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethyl-3-octadecylbenzene;methanamine;hydrobromide
CID 174529891
2-butyl-1-octyl-3-propylbenzene
CID 141216645
1,2-dihexyl-3-methylbenzene
CID 15920121
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
CID 67581548
CID 67581548
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
1-methyl-2-pentylbenzene
CID 524553
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
2-methyl-6-undecylphenol
CID 174998801
1,2-dihexylbenzene;hydrate
CID 172833093

Frequently Asked Questions

What is the IUPAC name of azane;1-decyl-2,3-dimethylbenzene;hydrate?
The IUPAC name of azane;1-decyl-2,3-dimethylbenzene;hydrate (CID 174675361) is azane;1-decyl-2,3-dimethylbenzene;hydrate.
What is the SMILES notation for azane;1-decyl-2,3-dimethylbenzene;hydrate?
The canonical SMILES for azane;1-decyl-2,3-dimethylbenzene;hydrate is CCCCCCCCCCc1cccc(C)c1C.N.O.
What is the InChIKey of azane;1-decyl-2,3-dimethylbenzene;hydrate?
The InChIKey is BVYIUEDPUMSHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30.H3N.H2O/c1-4-5-6-7-8-9-10-11-14-18-15-12-13-16(2)17(18)3;;/h12-13,15H,4-11,14H2,1-3H3;1H3;1H2.
What are the key properties of azane;1-decyl-2,3-dimethylbenzene;hydrate?
azane;1-decyl-2,3-dimethylbenzene;hydrate has a molecular weight of 281.48 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-decyl-2,3-dimethylbenzene;hydrate is sourced from PubChem (CID 174675361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).