N-[[heptyl(nonoxy)amino]methyl]hydroxylamine;methanol;molecular hydrogen;nonane;octan-1-ol;hydrate

C35H84N2O5 — CID 177193854

IUPACN-[[heptyl(nonoxy)amino]methyl]hydroxylamine;methanol;molecular hydrogen;nonane;octan-1-ol;hydrate
SMILESCCCCCCCCC.CCCCCCCCCON(CCCCCCC)CNO.CCCCCCCCO.CO.O.[H][H]
InChIInChI=1S/C17H38N2O2.C9H20.C8H18O.CH4O.H2O.H2/c1-3-5-7-9-10-12-14-16-21-19(17-18-20)15-13-11-8-6-4-2;1-3-5-7-9-8-6-4-2;1-2-3-4-5-6-7-8-9;1-2;;/h18,20H,3-17H2,1-2H3;3-9H2,1-2H3;9H,2-8H2,1H3;2H,1H3;1H2;1H
InChIKeyKDEPCIUQHFEVOQ-UHFFFAOYSA-N
MW613.07 g/mol
LogP10.00
Rot. Bonds29

About N-[[heptyl(nonoxy)amino]methyl]hydroxylamine;methanol;molecular hydrogen;nonane;octan-1-ol;hydrate

N-[[heptyl(nonoxy)amino]methyl]hydroxylamine;methanol;molecular hydrogen;nonane;octan-1-ol;hydrate (PubChem CID 177193854) has the molecular formula C35H84N2O5 and a molecular weight of 613.07 g/mol. Its IUPAC name is N-[[heptyl(nonoxy)amino]methyl]hydroxylamine;methanol;molecular hydrogen;nonane;octan-1-ol;hydrate.

Molecular Properties

Compound NameN-[[heptyl(nonoxy)amino]methyl]hydroxylamine;methanol;molecular hydrogen;nonane;octan-1-ol;hydrate
PubChem CID177193854
Molecular FormulaC35H84N2O5
Molecular Weight613.07 g/mol
Exact Mass612.64
IUPAC NameN-[[heptyl(nonoxy)amino]methyl]hydroxylamine;methanol;molecular hydrogen;nonane;octan-1-ol;hydrate
SMILESCCCCCCCCC.CCCCCCCCCON(CCCCCCC)CNO.CCCCCCCCO.CO.O.[H][H]
InChIInChI=1S/C17H38N2O2.C9H20.C8H18O.CH4O.H2O.H2/c1-3-5-7-9-10-12-14-16-21-19(17-18-20)15-13-11-8-6-4-2;1-3-5-7-9-8-6-4-2;1-2-3-4-5-6-7-8-9;1-2;;/h18,20H,3-17H2,1-2H3;3-9H2,1-2H3;9H,2-8H2,1H3;2H,1H3;1H2;1H
InChIKeyKDEPCIUQHFEVOQ-UHFFFAOYSA-N
XLogP10.00
TPSA116.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.07
LogP ≤ 510.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[dodecoxy(ethyl)amino]ethanol
CID 19017012
N-octadecyl-N-propoxyoctadecan-1-amine
CID 22019862
4-[butyl(4-hydroxybutoxy)amino]oxybutan-1-ol
CID 87183048
methanol;pentadecan-1-ol
CID 172780604
5-[hexyl(6-methoxyhexyl)amino]pentan-1-ol
CID 145304941
13-[13-hydroxytridecyl(tetradecyl)amino]tridecan-1-ol
CID 102118025
6-[hexadecyl(6-hydroxyhexyl)amino]hexan-1-ol
CID 154641692
13-[13-hydroxytridecyl(undecyl)amino]tridecan-1-ol
CID 102118007
N,N-didodecyldodecan-1-amine;hexan-1-ol
CID 90010873
5-octoxypentan-1-ol
CID 22407981
9-nonoxynonan-1-ol
CID 57318642
1-butoxybutane;hexadecan-1-ol;octadecan-1-ol
CID 174405744

Frequently Asked Questions

What is the IUPAC name of N-[[heptyl(nonoxy)amino]methyl]hydroxylamine;methanol;molecular hydrogen;nonane;octan-1-ol;hydrate?
The IUPAC name of N-[[heptyl(nonoxy)amino]methyl]hydroxylamine;methanol;molecular hydrogen;nonane;octan-1-ol;hydrate (CID 177193854) is N-[[heptyl(nonoxy)amino]methyl]hydroxylamine;methanol;molecular hydrogen;nonane;octan-1-ol;hydrate.
What is the SMILES notation for N-[[heptyl(nonoxy)amino]methyl]hydroxylamine;methanol;molecular hydrogen;nonane;octan-1-ol;hydrate?
The canonical SMILES for N-[[heptyl(nonoxy)amino]methyl]hydroxylamine;methanol;molecular hydrogen;nonane;octan-1-ol;hydrate is CCCCCCCCC.CCCCCCCCCON(CCCCCCC)CNO.CCCCCCCCO.CO.O.[H][H].
What is the InChIKey of N-[[heptyl(nonoxy)amino]methyl]hydroxylamine;methanol;molecular hydrogen;nonane;octan-1-ol;hydrate?
The InChIKey is KDEPCIUQHFEVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N2O2.C9H20.C8H18O.CH4O.H2O.H2/c1-3-5-7-9-10-12-14-16-21-19(17-18-20)15-13-11-8-6-4-2;1-3-5-7-9-8-6-4-2;1-2-3-4-5-6-7-8-9;1-2;;/h18,20H,3-17H2,1-2H3;3-9H2,1-2H3;9H,2-8H2,1H3;2H,1H3;1H2;1H.
What are the key properties of N-[[heptyl(nonoxy)amino]methyl]hydroxylamine;methanol;molecular hydrogen;nonane;octan-1-ol;hydrate?
N-[[heptyl(nonoxy)amino]methyl]hydroxylamine;methanol;molecular hydrogen;nonane;octan-1-ol;hydrate has a molecular weight of 613.07 g/mol, XLogP of 10.00, 29 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[heptyl(nonoxy)amino]methyl]hydroxylamine;methanol;molecular hydrogen;nonane;octan-1-ol;hydrate is sourced from PubChem (CID 177193854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).