5-(4-butyl-2-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C18H26N6O2 — CID 169373922

IUPAC5-(4-butyl-2-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCCCCc1ccc(N2C(N)=NC(N)=NC23CCCCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C18H26N6O2/c1-2-3-7-13-8-9-14(15(12-13)24(25)26)23-17(20)21-16(19)22-18(23)10-5-4-6-11-18/h8-9,12H,2-7,10-11H2,1H3,(H4,19,20,21,22)
InChIKeyQJHZSOROLMQMIM-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.05
Rot. Bonds5

About 5-(4-butyl-2-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-(4-butyl-2-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169373922) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 5-(4-butyl-2-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-(4-butyl-2-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169373922
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name5-(4-butyl-2-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCCCCc1ccc(N2C(N)=NC(N)=NC23CCCCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C18H26N6O2/c1-2-3-7-13-8-9-14(15(12-13)24(25)26)23-17(20)21-16(19)22-18(23)10-5-4-6-11-18/h8-9,12H,2-7,10-11H2,1H3,(H4,19,20,21,22)
InChIKeyQJHZSOROLMQMIM-UHFFFAOYSA-N
XLogP3.05
TPSA123.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-butyl-2-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374022
5-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377380
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-nitrophenyl]-phenylmethanone
CID 169377993
4-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol
CID 169378112
5-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169376618
5-(2-chloro-4-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373497
5-[2-(2-nitrophenyl)sulfanylphenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378460
5-(2-nitro-5-phenylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373915
5-(4-fluoro-2-methyl-6-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373938
5-[3-nitro-4-(prop-2-enylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375104
5-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377995
5-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375660

Frequently Asked Questions

What is the IUPAC name of 5-(4-butyl-2-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-(4-butyl-2-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169373922) is 5-(4-butyl-2-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-(4-butyl-2-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-(4-butyl-2-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is CCCCc1ccc(N2C(N)=NC(N)=NC23CCCCC3)c([N+](=O)[O-])c1.
What is the InChIKey of 5-(4-butyl-2-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is QJHZSOROLMQMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-2-3-7-13-8-9-14(15(12-13)24(25)26)23-17(20)21-16(19)22-18(23)10-5-4-6-11-18/h8-9,12H,2-7,10-11H2,1H3,(H4,19,20,21,22).
What are the key properties of 5-(4-butyl-2-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-(4-butyl-2-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 358.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butyl-2-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169373922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).