N,N-dimethylheptadecan-1-amine;heptadecyl-hydroxy-dimethylazanium;hydrogen peroxide

C38H85N2O3+ — CID 160682136

IUPACN,N-dimethylheptadecan-1-amine;heptadecyl-hydroxy-dimethylazanium;hydrogen peroxide
SMILESCCCCCCCCCCCCCCCCCN(C)C.CCCCCCCCCCCCCCCCC[N+](C)(C)O.OO
InChIInChI=1S/C19H42NO.C19H41N.H2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)21;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)3;1-2/h21H,4-19H2,1-3H3;4-19H2,1-3H3;1-2H/q+1;;
InChIKeyJRKDQRZBPAKQPX-UHFFFAOYSA-N
MW618.11 g/mol
LogP12.76
Rot. Bonds32

About N,N-dimethylheptadecan-1-amine;heptadecyl-hydroxy-dimethylazanium;hydrogen peroxide

N,N-dimethylheptadecan-1-amine;heptadecyl-hydroxy-dimethylazanium;hydrogen peroxide (PubChem CID 160682136) has the molecular formula C38H85N2O3+ and a molecular weight of 618.11 g/mol. Its IUPAC name is N,N-dimethylheptadecan-1-amine;heptadecyl-hydroxy-dimethylazanium;hydrogen peroxide.

Molecular Properties

Compound NameN,N-dimethylheptadecan-1-amine;heptadecyl-hydroxy-dimethylazanium;hydrogen peroxide
PubChem CID160682136
Molecular FormulaC38H85N2O3+
Molecular Weight618.11 g/mol
Exact Mass617.66
IUPAC NameN,N-dimethylheptadecan-1-amine;heptadecyl-hydroxy-dimethylazanium;hydrogen peroxide
SMILESCCCCCCCCCCCCCCCCCN(C)C.CCCCCCCCCCCCCCCCC[N+](C)(C)O.OO
InChIInChI=1S/C19H42NO.C19H41N.H2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)21;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)3;1-2/h21H,4-19H2,1-3H3;4-19H2,1-3H3;1-2H/q+1;;
InChIKeyJRKDQRZBPAKQPX-UHFFFAOYSA-N
XLogP12.76
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.11
LogP ≤ 512.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6-(dimethylamino)hexyl-dodecyl-dimethylazanium
CID 86012356
hydroxy-dimethyl-octadecylazanium hydroxide
CID 139772700
hydroxy-dimethyl-tetracosylazanium chloride
CID 158718920
CID 87839414
CID 87839414
N,N-dimethyloctan-1-amine
CID 161279104
N,N-dimethylnonadecan-1-amine
CID 546994
tris(N,N-dimethyldodecan-1-amine);tris(tetrabutylazanium)
CID 173315886
carbonic acid;N,N-dimethyldecan-1-amine
CID 174565539
N,N-dimethyldodecan-1-amine;hypobromous acid
CID 175692920
N,N-dimethyloctan-1-amine;trihydrochloride
CID 172784847
N,N-dimethyldecan-1-amine;ruthenium
CID 158300226
N,N-dimethylhexadecan-1-amine;hydrobromide
CID 71365203

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylheptadecan-1-amine;heptadecyl-hydroxy-dimethylazanium;hydrogen peroxide?
The IUPAC name of N,N-dimethylheptadecan-1-amine;heptadecyl-hydroxy-dimethylazanium;hydrogen peroxide (CID 160682136) is N,N-dimethylheptadecan-1-amine;heptadecyl-hydroxy-dimethylazanium;hydrogen peroxide.
What is the SMILES notation for N,N-dimethylheptadecan-1-amine;heptadecyl-hydroxy-dimethylazanium;hydrogen peroxide?
The canonical SMILES for N,N-dimethylheptadecan-1-amine;heptadecyl-hydroxy-dimethylazanium;hydrogen peroxide is CCCCCCCCCCCCCCCCCN(C)C.CCCCCCCCCCCCCCCCC[N+](C)(C)O.OO.
What is the InChIKey of N,N-dimethylheptadecan-1-amine;heptadecyl-hydroxy-dimethylazanium;hydrogen peroxide?
The InChIKey is JRKDQRZBPAKQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42NO.C19H41N.H2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)21;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)3;1-2/h21H,4-19H2,1-3H3;4-19H2,1-3H3;1-2H/q+1;;.
What are the key properties of N,N-dimethylheptadecan-1-amine;heptadecyl-hydroxy-dimethylazanium;hydrogen peroxide?
N,N-dimethylheptadecan-1-amine;heptadecyl-hydroxy-dimethylazanium;hydrogen peroxide has a molecular weight of 618.11 g/mol, XLogP of 12.76, 32 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylheptadecan-1-amine;heptadecyl-hydroxy-dimethylazanium;hydrogen peroxide is sourced from PubChem (CID 160682136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).