N-carboxylatoiminocarbamate;bis(diethyl-di(propan-2-yl)azanium)

C22H48N4O4 — CID 174679005

IUPACN-carboxylatoiminocarbamate;bis(diethyl-di(propan-2-yl)azanium)
SMILESCC[N+](CC)(C(C)C)C(C)C.CC[N+](CC)(C(C)C)C(C)C.O=C([O-])N=NC(=O)[O-]
InChIInChI=1S/2C10H24N.C2H2N2O4/c2*1-7-11(8-2,9(3)4)10(5)6;5-1(6)3-4-2(7)8/h2*9-10H,7-8H2,1-6H3;(H,5,6)(H,7,8)/q2*+1;/p-2
InChIKeyZITMQXHHOZWODA-UHFFFAOYSA-L
MW432.65 g/mol
LogP3.44
Rot. Bonds8

About N-carboxylatoiminocarbamate;bis(diethyl-di(propan-2-yl)azanium)

N-carboxylatoiminocarbamate;bis(diethyl-di(propan-2-yl)azanium) (PubChem CID 174679005) has the molecular formula C22H48N4O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is N-carboxylatoiminocarbamate;bis(diethyl-di(propan-2-yl)azanium).

Molecular Properties

Compound NameN-carboxylatoiminocarbamate;bis(diethyl-di(propan-2-yl)azanium)
PubChem CID174679005
Molecular FormulaC22H48N4O4
Molecular Weight432.65 g/mol
Exact Mass432.37
IUPAC NameN-carboxylatoiminocarbamate;bis(diethyl-di(propan-2-yl)azanium)
SMILESCC[N+](CC)(C(C)C)C(C)C.CC[N+](CC)(C(C)C)C(C)C.O=C([O-])N=NC(=O)[O-]
InChIInChI=1S/2C10H24N.C2H2N2O4/c2*1-7-11(8-2,9(3)4)10(5)6;5-1(6)3-4-2(7)8/h2*9-10H,7-8H2,1-6H3;(H,5,6)(H,7,8)/q2*+1;/p-2
InChIKeyZITMQXHHOZWODA-UHFFFAOYSA-L
XLogP3.44
TPSA104.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-carboxylatoiminocarbamate;bis(diethyl-di(propan-2-yl)azanium)?
The IUPAC name of N-carboxylatoiminocarbamate;bis(diethyl-di(propan-2-yl)azanium) (CID 174679005) is N-carboxylatoiminocarbamate;bis(diethyl-di(propan-2-yl)azanium).
What is the SMILES notation for N-carboxylatoiminocarbamate;bis(diethyl-di(propan-2-yl)azanium)?
The canonical SMILES for N-carboxylatoiminocarbamate;bis(diethyl-di(propan-2-yl)azanium) is CC[N+](CC)(C(C)C)C(C)C.CC[N+](CC)(C(C)C)C(C)C.O=C([O-])N=NC(=O)[O-].
What is the InChIKey of N-carboxylatoiminocarbamate;bis(diethyl-di(propan-2-yl)azanium)?
The InChIKey is ZITMQXHHOZWODA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H24N.C2H2N2O4/c2*1-7-11(8-2,9(3)4)10(5)6;5-1(6)3-4-2(7)8/h2*9-10H,7-8H2,1-6H3;(H,5,6)(H,7,8)/q2*+1;/p-2.
What are the key properties of N-carboxylatoiminocarbamate;bis(diethyl-di(propan-2-yl)azanium)?
N-carboxylatoiminocarbamate;bis(diethyl-di(propan-2-yl)azanium) has a molecular weight of 432.65 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-carboxylatoiminocarbamate;bis(diethyl-di(propan-2-yl)azanium) is sourced from PubChem (CID 174679005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).