bis(N-ethyl-N-[4-(4-nitrophenyl)butyl]octan-1-amine);oxalic acid

C42H70N4O8 — CID 173432190

IUPACbis(N-ethyl-N-[4-(4-nitrophenyl)butyl]octan-1-amine);oxalic acid
SMILESCCCCCCCCN(CC)CCCCc1ccc([N+](=O)[O-])cc1.CCCCCCCCN(CC)CCCCc1ccc([N+](=O)[O-])cc1.O=C(O)C(=O)O
InChIInChI=1S/2C20H34N2O2.C2H2O4/c2*1-3-5-6-7-8-10-17-21(4-2)18-11-9-12-19-13-15-20(16-14-19)22(23)24;3-1(4)2(5)6/h2*13-16H,3-12,17-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDNJHKSKUJVQARX-UHFFFAOYSA-N
MW759.04 g/mol
LogP10.36
Rot. Bonds28

About bis(N-ethyl-N-[4-(4-nitrophenyl)butyl]octan-1-amine);oxalic acid

bis(N-ethyl-N-[4-(4-nitrophenyl)butyl]octan-1-amine);oxalic acid (PubChem CID 173432190) has the molecular formula C42H70N4O8 and a molecular weight of 759.04 g/mol. Its IUPAC name is bis(N-ethyl-N-[4-(4-nitrophenyl)butyl]octan-1-amine);oxalic acid.

Molecular Properties

Compound Namebis(N-ethyl-N-[4-(4-nitrophenyl)butyl]octan-1-amine);oxalic acid
PubChem CID173432190
Molecular FormulaC42H70N4O8
Molecular Weight759.04 g/mol
Exact Mass758.52
IUPAC Namebis(N-ethyl-N-[4-(4-nitrophenyl)butyl]octan-1-amine);oxalic acid
SMILESCCCCCCCCN(CC)CCCCc1ccc([N+](=O)[O-])cc1.CCCCCCCCN(CC)CCCCc1ccc([N+](=O)[O-])cc1.O=C(O)C(=O)O
InChIInChI=1S/2C20H34N2O2.C2H2O4/c2*1-3-5-6-7-8-10-17-21(4-2)18-11-9-12-19-13-15-20(16-14-19)22(23)24;3-1(4)2(5)6/h2*13-16H,3-12,17-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDNJHKSKUJVQARX-UHFFFAOYSA-N
XLogP10.36
TPSA167.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.04
LogP ≤ 510.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid
CID 173432870
N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid
CID 173432906
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
N-ethyl-3-(4-nitrophenyl)-N-propylpropan-1-amine
CID 68519226
2,3-dihydroxybutanedioic acid;N-methyl-N-[4-(4-nitrophenyl)butyl]pentan-1-amine
CID 173432931
bis[1-[ethyl(hexyl)amino]-4-(4-nitrophenyl)butyl] oxalate
CID 88747523
N-ethyl-N-heptyl-4-nitrobenzamide
CID 91721036
N-ethyl-N-(4-nitro-4-phenylbutyl)heptan-1-amine;oxalic acid
CID 173395187
N-[4-(4-nitrophenyl)butyl]pentan-1-amine;hydrochloride
CID 173432321
N-benzyl-N-ethyl-2-(4-nitrophenyl)ethanamine;1-(2-bromoethyl)-4-nitrobenzene;butylbenzene
CID 159001909
1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium
CID 23338495
ethane;1-nitro-4-propylbenzene
CID 123575523

Frequently Asked Questions

What is the IUPAC name of bis(N-ethyl-N-[4-(4-nitrophenyl)butyl]octan-1-amine);oxalic acid?
The IUPAC name of bis(N-ethyl-N-[4-(4-nitrophenyl)butyl]octan-1-amine);oxalic acid (CID 173432190) is bis(N-ethyl-N-[4-(4-nitrophenyl)butyl]octan-1-amine);oxalic acid.
What is the SMILES notation for bis(N-ethyl-N-[4-(4-nitrophenyl)butyl]octan-1-amine);oxalic acid?
The canonical SMILES for bis(N-ethyl-N-[4-(4-nitrophenyl)butyl]octan-1-amine);oxalic acid is CCCCCCCCN(CC)CCCCc1ccc([N+](=O)[O-])cc1.CCCCCCCCN(CC)CCCCc1ccc([N+](=O)[O-])cc1.O=C(O)C(=O)O.
What is the InChIKey of bis(N-ethyl-N-[4-(4-nitrophenyl)butyl]octan-1-amine);oxalic acid?
The InChIKey is DNJHKSKUJVQARX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H34N2O2.C2H2O4/c2*1-3-5-6-7-8-10-17-21(4-2)18-11-9-12-19-13-15-20(16-14-19)22(23)24;3-1(4)2(5)6/h2*13-16H,3-12,17-18H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of bis(N-ethyl-N-[4-(4-nitrophenyl)butyl]octan-1-amine);oxalic acid?
bis(N-ethyl-N-[4-(4-nitrophenyl)butyl]octan-1-amine);oxalic acid has a molecular weight of 759.04 g/mol, XLogP of 10.36, 28 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-ethyl-N-[4-(4-nitrophenyl)butyl]octan-1-amine);oxalic acid is sourced from PubChem (CID 173432190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).