N',N'-dimethylpropane-1,3-diamine;4-[(Z)-10-hydroperoxydec-1-enyl]-3-(8-hydroperoxyoctyl)-5,6-dimethylcyclohexene

C31H62N2O4 — CID 91165426

IUPACN',N'-dimethylpropane-1,3-diamine;4-[(Z)-10-hydroperoxydec-1-enyl]-3-(8-hydroperoxyoctyl)-5,6-dimethylcyclohexene
SMILESCC1C=CC(CCCCCCCCOO)C(/C=C\CCCCCCCCOO)C1C.CN(C)CCCN
InChIInChI=1S/C26H48O4.C5H14N2/c1-23-19-20-25(17-13-9-6-8-12-16-22-30-28)26(24(23)2)18-14-10-5-3-4-7-11-15-21-29-27;1-7(2)5-3-4-6/h14,18-20,23-28H,3-13,15-17,21-22H2,1-2H3;3-6H2,1-2H3/b18-14-;
InChIKeyVOKCBKRBUIJGKB-NYAKATHWSA-N
MW526.85 g/mol
LogP7.95
Rot. Bonds22

About N',N'-dimethylpropane-1,3-diamine;4-[(Z)-10-hydroperoxydec-1-enyl]-3-(8-hydroperoxyoctyl)-5,6-dimethylcyclohexene

N',N'-dimethylpropane-1,3-diamine;4-[(Z)-10-hydroperoxydec-1-enyl]-3-(8-hydroperoxyoctyl)-5,6-dimethylcyclohexene (PubChem CID 91165426) has the molecular formula C31H62N2O4 and a molecular weight of 526.85 g/mol. Its IUPAC name is N',N'-dimethylpropane-1,3-diamine;4-[(Z)-10-hydroperoxydec-1-enyl]-3-(8-hydroperoxyoctyl)-5,6-dimethylcyclohexene.

Molecular Properties

Compound NameN',N'-dimethylpropane-1,3-diamine;4-[(Z)-10-hydroperoxydec-1-enyl]-3-(8-hydroperoxyoctyl)-5,6-dimethylcyclohexene
PubChem CID91165426
Molecular FormulaC31H62N2O4
Molecular Weight526.85 g/mol
Exact Mass526.47
IUPAC NameN',N'-dimethylpropane-1,3-diamine;4-[(Z)-10-hydroperoxydec-1-enyl]-3-(8-hydroperoxyoctyl)-5,6-dimethylcyclohexene
SMILESCC1C=CC(CCCCCCCCOO)C(/C=C\CCCCCCCCOO)C1C.CN(C)CCCN
InChIInChI=1S/C26H48O4.C5H14N2/c1-23-19-20-25(17-13-9-6-8-12-16-22-30-28)26(24(23)2)18-14-10-5-3-4-7-11-15-21-29-27;1-7(2)5-3-4-6/h14,18-20,23-28H,3-13,15-17,21-22H2,1-2H3;3-6H2,1-2H3/b18-14-;
InChIKeyVOKCBKRBUIJGKB-NYAKATHWSA-N
XLogP7.95
TPSA88.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.85
LogP ≤ 57.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

O-[(E)-10-[2-[8-[3-(dimethylamino)propylamino]oxyoctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]hydroxylamine
CID 20713238
3-[[8-[(1R)-6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium
CID 58581946
2-[8-[(1R)-6-[(Z)-10-[2-(dimethylamino)ethylperoxy]dec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium
CID 58763455
2-[8-[(1R)-4,5-dihexyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium
CID 58763459
2-[(Z)-10-[(2R)-2-[8-[2-(dimethylamino)ethylperoxy]octyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]peroxy-N,N-dimethylethanamine
CID 58763460
3-[[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium
CID 58823253
O-[10-[2-[8-[3-(dimethylamino)propylamino]oxyoctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]hydroxylamine
CID 73700092
O-[10-[(2R)-2-[8-[3-(dimethylamino)propylamino]oxyoctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]hydroxylamine
CID 90830459
2-[8-[(1R)-4,5-dihexyl-6-[10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium
CID 91454222
2-[10-[(2R)-2-[8-[2-(dimethylamino)ethylperoxy]octyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enylperoxy]-N,N-dimethylethanamine
CID 91574123
O-[(E)-10-[2-[8-[3-(dimethylamino)propylamino]oxyoctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]hydroxylamine;N,N-dimethylpropan-1-amine;N',N'-dimethylpropane-1,3-diamine;4-[(Z)-10-hydroperoxydec-1-enyl]-3-(8-hydroperoxyoctyl)-5,6-dimethylcyclohexene;methane
CID 159464371
2-[8-[(1R)-5-hexyl-4-methyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium
CID 91278471

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethylpropane-1,3-diamine;4-[(Z)-10-hydroperoxydec-1-enyl]-3-(8-hydroperoxyoctyl)-5,6-dimethylcyclohexene?
The IUPAC name of N',N'-dimethylpropane-1,3-diamine;4-[(Z)-10-hydroperoxydec-1-enyl]-3-(8-hydroperoxyoctyl)-5,6-dimethylcyclohexene (CID 91165426) is N',N'-dimethylpropane-1,3-diamine;4-[(Z)-10-hydroperoxydec-1-enyl]-3-(8-hydroperoxyoctyl)-5,6-dimethylcyclohexene.
What is the SMILES notation for N',N'-dimethylpropane-1,3-diamine;4-[(Z)-10-hydroperoxydec-1-enyl]-3-(8-hydroperoxyoctyl)-5,6-dimethylcyclohexene?
The canonical SMILES for N',N'-dimethylpropane-1,3-diamine;4-[(Z)-10-hydroperoxydec-1-enyl]-3-(8-hydroperoxyoctyl)-5,6-dimethylcyclohexene is CC1C=CC(CCCCCCCCOO)C(/C=C\CCCCCCCCOO)C1C.CN(C)CCCN.
What is the InChIKey of N',N'-dimethylpropane-1,3-diamine;4-[(Z)-10-hydroperoxydec-1-enyl]-3-(8-hydroperoxyoctyl)-5,6-dimethylcyclohexene?
The InChIKey is VOKCBKRBUIJGKB-NYAKATHWSA-N. The full InChI is InChI=1S/C26H48O4.C5H14N2/c1-23-19-20-25(17-13-9-6-8-12-16-22-30-28)26(24(23)2)18-14-10-5-3-4-7-11-15-21-29-27;1-7(2)5-3-4-6/h14,18-20,23-28H,3-13,15-17,21-22H2,1-2H3;3-6H2,1-2H3/b18-14-;.
What are the key properties of N',N'-dimethylpropane-1,3-diamine;4-[(Z)-10-hydroperoxydec-1-enyl]-3-(8-hydroperoxyoctyl)-5,6-dimethylcyclohexene?
N',N'-dimethylpropane-1,3-diamine;4-[(Z)-10-hydroperoxydec-1-enyl]-3-(8-hydroperoxyoctyl)-5,6-dimethylcyclohexene has a molecular weight of 526.85 g/mol, XLogP of 7.95, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethylpropane-1,3-diamine;4-[(Z)-10-hydroperoxydec-1-enyl]-3-(8-hydroperoxyoctyl)-5,6-dimethylcyclohexene is sourced from PubChem (CID 91165426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).