3-nitro-N-pentylpyridin-2-amine;2-N-pentylpyridine-2,5-diamine;bis(piperidine)

C30H54N8O2 — CID 69388519

IUPAC3-nitro-N-pentylpyridin-2-amine;2-N-pentylpyridine-2,5-diamine;bis(piperidine)
SMILESC1CCNCC1.C1CCNCC1.CCCCCNc1ccc(N)cn1.CCCCCNc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O2.C10H17N3.2C5H11N/c1-2-3-4-7-11-10-9(13(14)15)6-5-8-12-10;1-2-3-4-7-12-10-6-5-9(11)8-13-10;2*1-2-4-6-5-3-1/h5-6,8H,2-4,7H2,1H3,(H,11,12);5-6,8H,2-4,7,11H2,1H3,(H,12,13);2*6H,1-5H2
InChIKeyORRIGDXCDNODKD-UHFFFAOYSA-N
MW558.82 g/mol
LogP6.38
Rot. Bonds11

About 3-nitro-N-pentylpyridin-2-amine;2-N-pentylpyridine-2,5-diamine;bis(piperidine)

3-nitro-N-pentylpyridin-2-amine;2-N-pentylpyridine-2,5-diamine;bis(piperidine) (PubChem CID 69388519) has the molecular formula C30H54N8O2 and a molecular weight of 558.82 g/mol. Its IUPAC name is 3-nitro-N-pentylpyridin-2-amine;2-N-pentylpyridine-2,5-diamine;bis(piperidine).

Molecular Properties

Compound Name3-nitro-N-pentylpyridin-2-amine;2-N-pentylpyridine-2,5-diamine;bis(piperidine)
PubChem CID69388519
Molecular FormulaC30H54N8O2
Molecular Weight558.82 g/mol
Exact Mass558.44
IUPAC Name3-nitro-N-pentylpyridin-2-amine;2-N-pentylpyridine-2,5-diamine;bis(piperidine)
SMILESC1CCNCC1.C1CCNCC1.CCCCCNc1ccc(N)cn1.CCCCCNc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O2.C10H17N3.2C5H11N/c1-2-3-4-7-11-10-9(13(14)15)6-5-8-12-10;1-2-3-4-7-12-10-6-5-9(11)8-13-10;2*1-2-4-6-5-3-1/h5-6,8H,2-4,7H2,1H3,(H,11,12);5-6,8H,2-4,7,11H2,1H3,(H,12,13);2*6H,1-5H2
InChIKeyORRIGDXCDNODKD-UHFFFAOYSA-N
XLogP6.38
TPSA143.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.82
LogP ≤ 56.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-pentylpyridin-2-amine;2-N-pentylpyridine-2,5-diamine;bis(piperidine)?
The IUPAC name of 3-nitro-N-pentylpyridin-2-amine;2-N-pentylpyridine-2,5-diamine;bis(piperidine) (CID 69388519) is 3-nitro-N-pentylpyridin-2-amine;2-N-pentylpyridine-2,5-diamine;bis(piperidine).
What is the SMILES notation for 3-nitro-N-pentylpyridin-2-amine;2-N-pentylpyridine-2,5-diamine;bis(piperidine)?
The canonical SMILES for 3-nitro-N-pentylpyridin-2-amine;2-N-pentylpyridine-2,5-diamine;bis(piperidine) is C1CCNCC1.C1CCNCC1.CCCCCNc1ccc(N)cn1.CCCCCNc1ncccc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-N-pentylpyridin-2-amine;2-N-pentylpyridine-2,5-diamine;bis(piperidine)?
The InChIKey is ORRIGDXCDNODKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2.C10H17N3.2C5H11N/c1-2-3-4-7-11-10-9(13(14)15)6-5-8-12-10;1-2-3-4-7-12-10-6-5-9(11)8-13-10;2*1-2-4-6-5-3-1/h5-6,8H,2-4,7H2,1H3,(H,11,12);5-6,8H,2-4,7,11H2,1H3,(H,12,13);2*6H,1-5H2.
What are the key properties of 3-nitro-N-pentylpyridin-2-amine;2-N-pentylpyridine-2,5-diamine;bis(piperidine)?
3-nitro-N-pentylpyridin-2-amine;2-N-pentylpyridine-2,5-diamine;bis(piperidine) has a molecular weight of 558.82 g/mol, XLogP of 6.38, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-pentylpyridin-2-amine;2-N-pentylpyridine-2,5-diamine;bis(piperidine) is sourced from PubChem (CID 69388519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).