N,N'-bis(6-methoxy-3-nitro-2-pyridinyl)heptane-1,7-diamine

C19H26N6O6 — CID 110172492

IUPACN,N'-bis(6-methoxy-3-nitro-2-pyridinyl)heptane-1,7-diamine
SMILESCOc1ccc([N+](=O)[O-])c(NCCCCCCCNc2nc(OC)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C19H26N6O6/c1-30-16-10-8-14(24(26)27)18(22-16)20-12-6-4-3-5-7-13-21-19-15(25(28)29)9-11-17(23-19)31-2/h8-11H,3-7,12-13H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyZJTYNOZYZMFWPE-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.78
Rot. Bonds14

About N,N'-bis(6-methoxy-3-nitro-2-pyridinyl)heptane-1,7-diamine

N,N'-bis(6-methoxy-3-nitro-2-pyridinyl)heptane-1,7-diamine (PubChem CID 110172492) has the molecular formula C19H26N6O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is N,N'-bis(6-methoxy-3-nitro-2-pyridinyl)heptane-1,7-diamine.

Molecular Properties

Compound NameN,N'-bis(6-methoxy-3-nitro-2-pyridinyl)heptane-1,7-diamine
PubChem CID110172492
Molecular FormulaC19H26N6O6
Molecular Weight434.45 g/mol
Exact Mass434.19
IUPAC NameN,N'-bis(6-methoxy-3-nitro-2-pyridinyl)heptane-1,7-diamine
SMILESCOc1ccc([N+](=O)[O-])c(NCCCCCCCNc2nc(OC)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C19H26N6O6/c1-30-16-10-8-14(24(26)27)18(22-16)20-12-6-4-3-5-7-13-21-19-15(25(28)29)9-11-17(23-19)31-2/h8-11H,3-7,12-13H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyZJTYNOZYZMFWPE-UHFFFAOYSA-N
XLogP3.78
TPSA154.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexan-1-ol
CID 103918200
methyl 6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoate
CID 115323388
6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoic acid
CID 115321178
6-methoxy-N-(4-methylpentyl)-3-nitropyridin-2-amine
CID 113286768
N-(6-methoxy-3-nitro-2-pyridinyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 70453186
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]butanamide
CID 113286764
N-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]acetamide
CID 22141713
3-[(6-methoxy-3-nitro-2-pyridinyl)amino]-N-methylpropanamide
CID 113286774
1-[(6-methoxy-3-nitro-2-pyridinyl)amino]pentan-3-ol
CID 115702124
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 113286719
2-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethoxy]acetic acid
CID 115321260
3-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]-1,1-dimethylurea
CID 83114496

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(6-methoxy-3-nitro-2-pyridinyl)heptane-1,7-diamine?
The IUPAC name of N,N'-bis(6-methoxy-3-nitro-2-pyridinyl)heptane-1,7-diamine (CID 110172492) is N,N'-bis(6-methoxy-3-nitro-2-pyridinyl)heptane-1,7-diamine.
What is the SMILES notation for N,N'-bis(6-methoxy-3-nitro-2-pyridinyl)heptane-1,7-diamine?
The canonical SMILES for N,N'-bis(6-methoxy-3-nitro-2-pyridinyl)heptane-1,7-diamine is COc1ccc([N+](=O)[O-])c(NCCCCCCCNc2nc(OC)ccc2[N+](=O)[O-])n1.
What is the InChIKey of N,N'-bis(6-methoxy-3-nitro-2-pyridinyl)heptane-1,7-diamine?
The InChIKey is ZJTYNOZYZMFWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O6/c1-30-16-10-8-14(24(26)27)18(22-16)20-12-6-4-3-5-7-13-21-19-15(25(28)29)9-11-17(23-19)31-2/h8-11H,3-7,12-13H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N,N'-bis(6-methoxy-3-nitro-2-pyridinyl)heptane-1,7-diamine?
N,N'-bis(6-methoxy-3-nitro-2-pyridinyl)heptane-1,7-diamine has a molecular weight of 434.45 g/mol, XLogP of 3.78, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(6-methoxy-3-nitro-2-pyridinyl)heptane-1,7-diamine is sourced from PubChem (CID 110172492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).