1-N',2-N'-bis[2-(butylamino)ethyl]ethanediimidamide;2,4,6-trinitrophenol

C20H35N9O7 — CID 54604375

IUPAC1-N',2-N'-bis[2-(butylamino)ethyl]ethanediimidamide;2,4,6-trinitrophenol
SMILESCCCCNCC/N=C(N)/C(N)=N/CCNCCCC.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H32N6.C6H3N3O7/c1-3-5-7-17-9-11-19-13(15)14(16)20-12-10-18-8-6-4-2;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h17-18H,3-12H2,1-2H3,(H2,15,19)(H2,16,20);1-2,10H
InChIKeyMRDSKHDDPIPHSQ-UHFFFAOYSA-N
MW513.56 g/mol
LogP1.60
Rot. Bonds15

About 1-N',2-N'-bis[2-(butylamino)ethyl]ethanediimidamide;2,4,6-trinitrophenol

1-N',2-N'-bis[2-(butylamino)ethyl]ethanediimidamide;2,4,6-trinitrophenol (PubChem CID 54604375) has the molecular formula C20H35N9O7 and a molecular weight of 513.56 g/mol. Its IUPAC name is 1-N',2-N'-bis[2-(butylamino)ethyl]ethanediimidamide;2,4,6-trinitrophenol.

Molecular Properties

Compound Name1-N',2-N'-bis[2-(butylamino)ethyl]ethanediimidamide;2,4,6-trinitrophenol
PubChem CID54604375
Molecular FormulaC20H35N9O7
Molecular Weight513.56 g/mol
Exact Mass513.27
IUPAC Name1-N',2-N'-bis[2-(butylamino)ethyl]ethanediimidamide;2,4,6-trinitrophenol
SMILESCCCCNCC/N=C(N)/C(N)=N/CCNCCCC.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H32N6.C6H3N3O7/c1-3-5-7-17-9-11-19-13(15)14(16)20-12-10-18-8-6-4-2;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h17-18H,3-12H2,1-2H3,(H2,15,19)(H2,16,20);1-2,10H
InChIKeyMRDSKHDDPIPHSQ-UHFFFAOYSA-N
XLogP1.60
TPSA250.47 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 1-N',2-N'-bis[2-(butylamino)ethyl]ethanediimidamide;2,4,6-trinitrophenol?
The IUPAC name of 1-N',2-N'-bis[2-(butylamino)ethyl]ethanediimidamide;2,4,6-trinitrophenol (CID 54604375) is 1-N',2-N'-bis[2-(butylamino)ethyl]ethanediimidamide;2,4,6-trinitrophenol.
What is the SMILES notation for 1-N',2-N'-bis[2-(butylamino)ethyl]ethanediimidamide;2,4,6-trinitrophenol?
The canonical SMILES for 1-N',2-N'-bis[2-(butylamino)ethyl]ethanediimidamide;2,4,6-trinitrophenol is CCCCNCC/N=C(N)/C(N)=N/CCNCCCC.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-N',2-N'-bis[2-(butylamino)ethyl]ethanediimidamide;2,4,6-trinitrophenol?
The InChIKey is MRDSKHDDPIPHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N6.C6H3N3O7/c1-3-5-7-17-9-11-19-13(15)14(16)20-12-10-18-8-6-4-2;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h17-18H,3-12H2,1-2H3,(H2,15,19)(H2,16,20);1-2,10H.
What are the key properties of 1-N',2-N'-bis[2-(butylamino)ethyl]ethanediimidamide;2,4,6-trinitrophenol?
1-N',2-N'-bis[2-(butylamino)ethyl]ethanediimidamide;2,4,6-trinitrophenol has a molecular weight of 513.56 g/mol, XLogP of 1.60, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',2-N'-bis[2-(butylamino)ethyl]ethanediimidamide;2,4,6-trinitrophenol is sourced from PubChem (CID 54604375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).