1-(1,1-diaminobutoxy)butane-1,1-diamine;tetramethylazanium

C12H34N5O+ — CID 138521159

IUPAC1-(1,1-diaminobutoxy)butane-1,1-diamine;tetramethylazanium
SMILESCCCC(N)(N)OC(N)(N)CCC.C[N+](C)(C)C
InChIInChI=1S/C8H22N4O.C4H12N/c1-3-5-7(9,10)13-8(11,12)6-4-2;1-5(2,3)4/h3-6,9-12H2,1-2H3;1-4H3/q;+1
InChIKeyZYXZEXAFETXTEJ-UHFFFAOYSA-N
MW264.44 g/mol
LogP0.07
Rot. Bonds6

About 1-(1,1-diaminobutoxy)butane-1,1-diamine;tetramethylazanium

1-(1,1-diaminobutoxy)butane-1,1-diamine;tetramethylazanium (PubChem CID 138521159) has the molecular formula C12H34N5O+ and a molecular weight of 264.44 g/mol. Its IUPAC name is 1-(1,1-diaminobutoxy)butane-1,1-diamine;tetramethylazanium.

Molecular Properties

Compound Name1-(1,1-diaminobutoxy)butane-1,1-diamine;tetramethylazanium
PubChem CID138521159
Molecular FormulaC12H34N5O+
Molecular Weight264.44 g/mol
Exact Mass264.28
IUPAC Name1-(1,1-diaminobutoxy)butane-1,1-diamine;tetramethylazanium
SMILESCCCC(N)(N)OC(N)(N)CCC.C[N+](C)(C)C
InChIInChI=1S/C8H22N4O.C4H12N/c1-3-5-7(9,10)13-8(11,12)6-4-2;1-5(2,3)4/h3-6,9-12H2,1-2H3;1-4H3/q;+1
InChIKeyZYXZEXAFETXTEJ-UHFFFAOYSA-N
XLogP0.07
TPSA113.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-diaminobutoxy)butane-1,1-diamine;tetramethylazanium?
The IUPAC name of 1-(1,1-diaminobutoxy)butane-1,1-diamine;tetramethylazanium (CID 138521159) is 1-(1,1-diaminobutoxy)butane-1,1-diamine;tetramethylazanium.
What is the SMILES notation for 1-(1,1-diaminobutoxy)butane-1,1-diamine;tetramethylazanium?
The canonical SMILES for 1-(1,1-diaminobutoxy)butane-1,1-diamine;tetramethylazanium is CCCC(N)(N)OC(N)(N)CCC.C[N+](C)(C)C.
What is the InChIKey of 1-(1,1-diaminobutoxy)butane-1,1-diamine;tetramethylazanium?
The InChIKey is ZYXZEXAFETXTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H22N4O.C4H12N/c1-3-5-7(9,10)13-8(11,12)6-4-2;1-5(2,3)4/h3-6,9-12H2,1-2H3;1-4H3/q;+1.
What are the key properties of 1-(1,1-diaminobutoxy)butane-1,1-diamine;tetramethylazanium?
1-(1,1-diaminobutoxy)butane-1,1-diamine;tetramethylazanium has a molecular weight of 264.44 g/mol, XLogP of 0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-diaminobutoxy)butane-1,1-diamine;tetramethylazanium is sourced from PubChem (CID 138521159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).