decan-1-ol;N-(4-decoxybutyl)-N-ethylheptan-1-amine;N-ethyl-N-pentylheptan-1-amine;heptadecane;1-hydroperoxyoctane;nonane;propane;hexahydrate

C84H196N2O10 — CID 168894532

IUPACdecan-1-ol;N-(4-decoxybutyl)-N-ethylheptan-1-amine;N-ethyl-N-pentylheptan-1-amine;heptadecane;1-hydroperoxyoctane;nonane;propane;hexahydrate
SMILESCCC.CCCCCCCCC.CCCCCCCCCCCCCCCCC.CCCCCCCCCCO.CCCCCCCCCCOCCCCN(CC)CCCCCCC.CCCCCCCCOO.CCCCCCCN(CC)CCCCC.O.O.O.O.O.O
InChIInChI=1S/C23H49NO.C17H36.C14H31N.C10H22O.C9H20.C8H18O2.C3H8.6H2O/c1-4-7-9-11-12-13-15-18-22-25-23-19-17-21-24(6-3)20-16-14-10-8-5-2;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-4-7-9-10-12-14-15(6-3)13-11-8-5-2;1-2-3-4-5-6-7-8-9-10-11;1-3-5-7-9-8-6-4-2;1-2-3-4-5-6-7-8-10-9;1-3-2;;;;;;/h4-23H2,1-3H3;3-17H2,1-2H3;4-14H2,1-3H3;11H,2-10H2,1H3;3-9H2,1-2H3;9H,2-8H2,1H3;3H2,1-2H3;6*1H2
InChIKeyLGVHNGIHRQOKPN-UHFFFAOYSA-N
MW1394.50 g/mol
LogP24.74
Rot. Bonds67

About decan-1-ol;N-(4-decoxybutyl)-N-ethylheptan-1-amine;N-ethyl-N-pentylheptan-1-amine;heptadecane;1-hydroperoxyoctane;nonane;propane;hexahydrate

decan-1-ol;N-(4-decoxybutyl)-N-ethylheptan-1-amine;N-ethyl-N-pentylheptan-1-amine;heptadecane;1-hydroperoxyoctane;nonane;propane;hexahydrate (PubChem CID 168894532) has the molecular formula C84H196N2O10 and a molecular weight of 1394.50 g/mol. Its IUPAC name is decan-1-ol;N-(4-decoxybutyl)-N-ethylheptan-1-amine;N-ethyl-N-pentylheptan-1-amine;heptadecane;1-hydroperoxyoctane;nonane;propane;hexahydrate.

Molecular Properties

Compound Namedecan-1-ol;N-(4-decoxybutyl)-N-ethylheptan-1-amine;N-ethyl-N-pentylheptan-1-amine;heptadecane;1-hydroperoxyoctane;nonane;propane;hexahydrate
PubChem CID168894532
Molecular FormulaC84H196N2O10
Molecular Weight1394.50 g/mol
Exact Mass1393.49
IUPAC Namedecan-1-ol;N-(4-decoxybutyl)-N-ethylheptan-1-amine;N-ethyl-N-pentylheptan-1-amine;heptadecane;1-hydroperoxyoctane;nonane;propane;hexahydrate
SMILESCCC.CCCCCCCCC.CCCCCCCCCCCCCCCCC.CCCCCCCCCCO.CCCCCCCCCCOCCCCN(CC)CCCCCCC.CCCCCCCCOO.CCCCCCCN(CC)CCCCC.O.O.O.O.O.O
InChIInChI=1S/C23H49NO.C17H36.C14H31N.C10H22O.C9H20.C8H18O2.C3H8.6H2O/c1-4-7-9-11-12-13-15-18-22-25-23-19-17-21-24(6-3)20-16-14-10-8-5-2;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-4-7-9-10-12-14-15(6-3)13-11-8-5-2;1-2-3-4-5-6-7-8-9-10-11;1-3-5-7-9-8-6-4-2;1-2-3-4-5-6-7-8-10-9;1-3-2;;;;;;/h4-23H2,1-3H3;3-17H2,1-2H3;4-14H2,1-3H3;11H,2-10H2,1H3;3-9H2,1-2H3;9H,2-8H2,1H3;3H2,1-2H3;6*1H2
InChIKeyLGVHNGIHRQOKPN-UHFFFAOYSA-N
XLogP24.74
TPSA254.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds67
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001394.50
LogP ≤ 524.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze decan-1-ol;N-(4-decoxybutyl)-N-ethylheptan-1-amine;N-ethyl-N-pentylheptan-1-amine;heptadecane;1-hydroperoxyoctane;nonane;propane;hexahydrate with MolForge

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Related Compounds

4-[4-heptoxybutyl(6-methoxyhexyl)amino]butan-1-ol
CID 170743336
2-[6-heptoxyhexyl(heptyl)amino]ethanol
CID 167511093
3-[3-hydroxypropyl(3-octadecoxypropyl)amino]propan-1-ol
CID 14389695
3-[ethyl(hexadecyl)amino]propan-1-ol
CID 138077517
9-nonoxynonan-1-ol
CID 57318642
5-octoxypentan-1-ol
CID 22407981
4-[4-(4-pentoxybutoxy)butoxy]butan-1-ol
CID 87472391
2-[2-hydroxyethyl(3-undecoxypropyl)amino]ethanol
CID 71328174
2-[ethyl(nonyl)amino]ethanol
CID 62021397
13-[13-hydroxytridecyl(undecyl)amino]tridecan-1-ol
CID 102118007
11-[dodecyl(11-hydroxyundecyl)amino]undecan-1-ol
CID 102118011
N,N-didodecyldodecan-1-amine;hexan-1-ol
CID 90010873

Frequently Asked Questions

What is the IUPAC name of decan-1-ol;N-(4-decoxybutyl)-N-ethylheptan-1-amine;N-ethyl-N-pentylheptan-1-amine;heptadecane;1-hydroperoxyoctane;nonane;propane;hexahydrate?
The IUPAC name of decan-1-ol;N-(4-decoxybutyl)-N-ethylheptan-1-amine;N-ethyl-N-pentylheptan-1-amine;heptadecane;1-hydroperoxyoctane;nonane;propane;hexahydrate (CID 168894532) is decan-1-ol;N-(4-decoxybutyl)-N-ethylheptan-1-amine;N-ethyl-N-pentylheptan-1-amine;heptadecane;1-hydroperoxyoctane;nonane;propane;hexahydrate.
What is the SMILES notation for decan-1-ol;N-(4-decoxybutyl)-N-ethylheptan-1-amine;N-ethyl-N-pentylheptan-1-amine;heptadecane;1-hydroperoxyoctane;nonane;propane;hexahydrate?
The canonical SMILES for decan-1-ol;N-(4-decoxybutyl)-N-ethylheptan-1-amine;N-ethyl-N-pentylheptan-1-amine;heptadecane;1-hydroperoxyoctane;nonane;propane;hexahydrate is CCC.CCCCCCCCC.CCCCCCCCCCCCCCCCC.CCCCCCCCCCO.CCCCCCCCCCOCCCCN(CC)CCCCCCC.CCCCCCCCOO.CCCCCCCN(CC)CCCCC.O.O.O.O.O.O.
What is the InChIKey of decan-1-ol;N-(4-decoxybutyl)-N-ethylheptan-1-amine;N-ethyl-N-pentylheptan-1-amine;heptadecane;1-hydroperoxyoctane;nonane;propane;hexahydrate?
The InChIKey is LGVHNGIHRQOKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49NO.C17H36.C14H31N.C10H22O.C9H20.C8H18O2.C3H8.6H2O/c1-4-7-9-11-12-13-15-18-22-25-23-19-17-21-24(6-3)20-16-14-10-8-5-2;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-4-7-9-10-12-14-15(6-3)13-11-8-5-2;1-2-3-4-5-6-7-8-9-10-11;1-3-5-7-9-8-6-4-2;1-2-3-4-5-6-7-8-10-9;1-3-2;;;;;;/h4-23H2,1-3H3;3-17H2,1-2H3;4-14H2,1-3H3;11H,2-10H2,1H3;3-9H2,1-2H3;9H,2-8H2,1H3;3H2,1-2H3;6*1H2.
What are the key properties of decan-1-ol;N-(4-decoxybutyl)-N-ethylheptan-1-amine;N-ethyl-N-pentylheptan-1-amine;heptadecane;1-hydroperoxyoctane;nonane;propane;hexahydrate?
decan-1-ol;N-(4-decoxybutyl)-N-ethylheptan-1-amine;N-ethyl-N-pentylheptan-1-amine;heptadecane;1-hydroperoxyoctane;nonane;propane;hexahydrate has a molecular weight of 1394.50 g/mol, XLogP of 24.74, 67 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decan-1-ol;N-(4-decoxybutyl)-N-ethylheptan-1-amine;N-ethyl-N-pentylheptan-1-amine;heptadecane;1-hydroperoxyoctane;nonane;propane;hexahydrate is sourced from PubChem (CID 168894532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).