N,N'-bis(3,3-diethoxypropyl)butane-1,4-diamine;bis(nitric acid)

C18H42N4O10 — CID 71361975

IUPACN,N'-bis(3,3-diethoxypropyl)butane-1,4-diamine;bis(nitric acid)
SMILESCCOC(CCNCCCCNCCC(OCC)OCC)OCC.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C18H40N2O4.2HNO3/c1-5-21-17(22-6-2)11-15-19-13-9-10-14-20-16-12-18(23-7-3)24-8-4;2*2-1(3)4/h17-20H,5-16H2,1-4H3;2*(H,2,3,4)
InChIKeyYQZBUFGLBLAANZ-UHFFFAOYSA-N
MW474.55 g/mol
LogP1.83
Rot. Bonds19

About N,N'-bis(3,3-diethoxypropyl)butane-1,4-diamine;bis(nitric acid)

N,N'-bis(3,3-diethoxypropyl)butane-1,4-diamine;bis(nitric acid) (PubChem CID 71361975) has the molecular formula C18H42N4O10 and a molecular weight of 474.55 g/mol. Its IUPAC name is N,N'-bis(3,3-diethoxypropyl)butane-1,4-diamine;bis(nitric acid).

Molecular Properties

Compound NameN,N'-bis(3,3-diethoxypropyl)butane-1,4-diamine;bis(nitric acid)
PubChem CID71361975
Molecular FormulaC18H42N4O10
Molecular Weight474.55 g/mol
Exact Mass474.29
IUPAC NameN,N'-bis(3,3-diethoxypropyl)butane-1,4-diamine;bis(nitric acid)
SMILESCCOC(CCNCCCCNCCC(OCC)OCC)OCC.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C18H40N2O4.2HNO3/c1-5-21-17(22-6-2)11-15-19-13-9-10-14-20-16-12-18(23-7-3)24-8-4;2*2-1(3)4/h17-20H,5-16H2,1-4H3;2*(H,2,3,4)
InChIKeyYQZBUFGLBLAANZ-UHFFFAOYSA-N
XLogP1.83
TPSA187.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

N-(3,3-diethoxypropyl)-3,3-diethoxypropan-1-amine
CID 88541962
N-(3,3-diethoxypropyl)decan-1-amine
CID 81093302
5-(3,3-diethoxypropylamino)pentanamide
CID 114162185
N-(3,3-diethoxypropyl)-7-methyloctan-1-amine
CID 107814867
N-(3,3-diethoxypropyl)-4-methylpentan-1-amine
CID 81095223
N-(3,3-diethoxypropyl)-5,5,5-trifluoropentan-1-amine
CID 113327405
N-(3-butoxypropyl)-3,3-diethoxypropan-1-amine
CID 113481083
3,3-diethoxy-N-(2-methylsulfonylethyl)propan-1-amine
CID 81095221
3,3-diethoxy-N-(3-phenoxypropyl)propan-1-amine
CID 81094197
N-(2,2-difluoroethyl)-3,3-diethoxypropan-1-amine
CID 115406800
3,3-diethoxy-N-prop-2-ynylpropan-1-amine
CID 81093552
ethyl 2-(4,4-diethoxybutylamino)acetate
CID 119084301

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3,3-diethoxypropyl)butane-1,4-diamine;bis(nitric acid)?
The IUPAC name of N,N'-bis(3,3-diethoxypropyl)butane-1,4-diamine;bis(nitric acid) (CID 71361975) is N,N'-bis(3,3-diethoxypropyl)butane-1,4-diamine;bis(nitric acid).
What is the SMILES notation for N,N'-bis(3,3-diethoxypropyl)butane-1,4-diamine;bis(nitric acid)?
The canonical SMILES for N,N'-bis(3,3-diethoxypropyl)butane-1,4-diamine;bis(nitric acid) is CCOC(CCNCCCCNCCC(OCC)OCC)OCC.O=[N+]([O-])O.O=[N+]([O-])O.
What is the InChIKey of N,N'-bis(3,3-diethoxypropyl)butane-1,4-diamine;bis(nitric acid)?
The InChIKey is YQZBUFGLBLAANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N2O4.2HNO3/c1-5-21-17(22-6-2)11-15-19-13-9-10-14-20-16-12-18(23-7-3)24-8-4;2*2-1(3)4/h17-20H,5-16H2,1-4H3;2*(H,2,3,4).
What are the key properties of N,N'-bis(3,3-diethoxypropyl)butane-1,4-diamine;bis(nitric acid)?
N,N'-bis(3,3-diethoxypropyl)butane-1,4-diamine;bis(nitric acid) has a molecular weight of 474.55 g/mol, XLogP of 1.83, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3,3-diethoxypropyl)butane-1,4-diamine;bis(nitric acid) is sourced from PubChem (CID 71361975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).