3,5-dinitro-N-octadecylpyridin-2-amine

C23H40N4O4 — CID 22155759

IUPAC3,5-dinitro-N-octadecylpyridin-2-amine
SMILESCCCCCCCCCCCCCCCCCCNc1ncc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C23H40N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-23-22(27(30)31)19-21(20-25-23)26(28)29/h19-20H,2-18H2,1H3,(H,24,25)
InChIKeyYPFSUUBWIDUKRQ-UHFFFAOYSA-N
MW436.60 g/mol
LogP7.57
Rot. Bonds20

About 3,5-dinitro-N-octadecylpyridin-2-amine

3,5-dinitro-N-octadecylpyridin-2-amine (PubChem CID 22155759) has the molecular formula C23H40N4O4 and a molecular weight of 436.60 g/mol. Its IUPAC name is 3,5-dinitro-N-octadecylpyridin-2-amine.

Molecular Properties

Compound Name3,5-dinitro-N-octadecylpyridin-2-amine
PubChem CID22155759
Molecular FormulaC23H40N4O4
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC Name3,5-dinitro-N-octadecylpyridin-2-amine
SMILESCCCCCCCCCCCCCCCCCCNc1ncc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C23H40N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-23-22(27(30)31)19-21(20-25-23)26(28)29/h19-20H,2-18H2,1H3,(H,24,25)
InChIKeyYPFSUUBWIDUKRQ-UHFFFAOYSA-N
XLogP7.57
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-[(5-chloro-3-nitro-2-pyridinyl)amino]butan-1-ol
CID 106842697
N-(cyclopropylmethyl)-3,5-dinitropyridin-2-amine
CID 22181365
4,5-dimethyl-2-nitro-N-octylaniline
CID 63476739
5-nitro-2-(propylamino)pyridine-3-carbonitrile
CID 25197726
6-(3-butoxypropylamino)-5-nitropyridine-3-carbonitrile
CID 103472042
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
3,5-dinitro-N-propan-2-ylpyridin-2-amine
CID 162519856
N-heptyl-2-methyl-5-nitroaniline
CID 43718518
2,4-dimethyl-5-nitro-N-octylaniline
CID 104757498
2-methyl-5-nitro-N-octylaniline
CID 43718449
N-[(2,4-dinitrophenyl)methyl]hexan-1-amine
CID 66221782
2-(5-methylsulfanylpentylamino)-5-nitropyridine-3-carbonitrile
CID 104925608

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-octadecylpyridin-2-amine?
The IUPAC name of 3,5-dinitro-N-octadecylpyridin-2-amine (CID 22155759) is 3,5-dinitro-N-octadecylpyridin-2-amine.
What is the SMILES notation for 3,5-dinitro-N-octadecylpyridin-2-amine?
The canonical SMILES for 3,5-dinitro-N-octadecylpyridin-2-amine is CCCCCCCCCCCCCCCCCCNc1ncc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3,5-dinitro-N-octadecylpyridin-2-amine?
The InChIKey is YPFSUUBWIDUKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-23-22(27(30)31)19-21(20-25-23)26(28)29/h19-20H,2-18H2,1H3,(H,24,25).
What are the key properties of 3,5-dinitro-N-octadecylpyridin-2-amine?
3,5-dinitro-N-octadecylpyridin-2-amine has a molecular weight of 436.60 g/mol, XLogP of 7.57, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-octadecylpyridin-2-amine is sourced from PubChem (CID 22155759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).