5-decylbenzene-1,3-diamine;1-decyl-3,5-dinitrobenzene;methane

C33H56N4O4 — CID 161462362

IUPAC5-decylbenzene-1,3-diamine;1-decyl-3,5-dinitrobenzene;methane
SMILESC.CCCCCCCCCCc1cc(N)cc(N)c1.CCCCCCCCCCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H24N2O4.C16H28N2.CH4/c1-2-3-4-5-6-7-8-9-10-14-11-15(17(19)20)13-16(12-14)18(21)22;1-2-3-4-5-6-7-8-9-10-14-11-15(17)13-16(18)12-14;/h11-13H,2-10H2,1H3;11-13H,2-10,17-18H2,1H3;1H4
InChIKeyWBZFKMRWKJTSMX-UHFFFAOYSA-N
MW572.84 g/mol
LogP10.36
Rot. Bonds20

About 5-decylbenzene-1,3-diamine;1-decyl-3,5-dinitrobenzene;methane

5-decylbenzene-1,3-diamine;1-decyl-3,5-dinitrobenzene;methane (PubChem CID 161462362) has the molecular formula C33H56N4O4 and a molecular weight of 572.84 g/mol. Its IUPAC name is 5-decylbenzene-1,3-diamine;1-decyl-3,5-dinitrobenzene;methane.

Molecular Properties

Compound Name5-decylbenzene-1,3-diamine;1-decyl-3,5-dinitrobenzene;methane
PubChem CID161462362
Molecular FormulaC33H56N4O4
Molecular Weight572.84 g/mol
Exact Mass572.43
IUPAC Name5-decylbenzene-1,3-diamine;1-decyl-3,5-dinitrobenzene;methane
SMILESC.CCCCCCCCCCc1cc(N)cc(N)c1.CCCCCCCCCCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H24N2O4.C16H28N2.CH4/c1-2-3-4-5-6-7-8-9-10-14-11-15(17(19)20)13-16(12-14)18(21)22;1-2-3-4-5-6-7-8-9-10-14-11-15(17)13-16(18)12-14;/h11-13H,2-10H2,1H3;11-13H,2-10,17-18H2,1H3;1H4
InChIKeyWBZFKMRWKJTSMX-UHFFFAOYSA-N
XLogP10.36
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.84
LogP ≤ 510.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-decylbenzene-1,3-diamine
CID 134222532
1-tert-butyl-3-nitro-5-pentylbenzene
CID 70646224
1-(chloromethyl)-3,5-dinitrobenzene;1,3-dinitro-5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene;4-(4-hydroxyphenyl)phenol;4-(4-octoxyphenyl)phenol;5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene-1,3-diamine
CID 160622756
bis(propan-1-amine);1,3,5-trinitrobenzene
CID 71444758
5-(3,5-dinitrophenyl)pentan-2-one
CID 174960450
3-nitro-5-(3-pyridin-3-ylpropyl)aniline
CID 173252206
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
3-N-butyl-5-nitrobenzene-1,3-diamine
CID 80785572
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
N-[(1S)-1-(4-dodecylphenyl)ethyl]-3,5-dinitrobenzamide
CID 101052220
(2,5-didodecylphenyl)-(3-methyl-5-nitrophenyl)methanone
CID 71104922
3-docosylaniline
CID 139654071

Frequently Asked Questions

What is the IUPAC name of 5-decylbenzene-1,3-diamine;1-decyl-3,5-dinitrobenzene;methane?
The IUPAC name of 5-decylbenzene-1,3-diamine;1-decyl-3,5-dinitrobenzene;methane (CID 161462362) is 5-decylbenzene-1,3-diamine;1-decyl-3,5-dinitrobenzene;methane.
What is the SMILES notation for 5-decylbenzene-1,3-diamine;1-decyl-3,5-dinitrobenzene;methane?
The canonical SMILES for 5-decylbenzene-1,3-diamine;1-decyl-3,5-dinitrobenzene;methane is C.CCCCCCCCCCc1cc(N)cc(N)c1.CCCCCCCCCCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 5-decylbenzene-1,3-diamine;1-decyl-3,5-dinitrobenzene;methane?
The InChIKey is WBZFKMRWKJTSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4.C16H28N2.CH4/c1-2-3-4-5-6-7-8-9-10-14-11-15(17(19)20)13-16(12-14)18(21)22;1-2-3-4-5-6-7-8-9-10-14-11-15(17)13-16(18)12-14;/h11-13H,2-10H2,1H3;11-13H,2-10,17-18H2,1H3;1H4.
What are the key properties of 5-decylbenzene-1,3-diamine;1-decyl-3,5-dinitrobenzene;methane?
5-decylbenzene-1,3-diamine;1-decyl-3,5-dinitrobenzene;methane has a molecular weight of 572.84 g/mol, XLogP of 10.36, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decylbenzene-1,3-diamine;1-decyl-3,5-dinitrobenzene;methane is sourced from PubChem (CID 161462362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).