bis(1,2-diaminobutoxy)-oxophosphanium

C8H22N4O3P+ — CID 57302111

IUPACbis(1,2-diaminobutoxy)-oxophosphanium
SMILESCCC(N)C(N)O[P+](=O)OC(N)C(N)CC
InChIInChI=1S/C8H22N4O3P/c1-3-5(9)7(11)14-16(13)15-8(12)6(10)4-2/h5-8H,3-4,9-12H2,1-2H3/q+1
InChIKeyAKEBAPVZEHFVOV-UHFFFAOYSA-N
MW253.26 g/mol
LogP-0.28
Rot. Bonds8

About bis(1,2-diaminobutoxy)-oxophosphanium

bis(1,2-diaminobutoxy)-oxophosphanium (PubChem CID 57302111) has the molecular formula C8H22N4O3P+ and a molecular weight of 253.26 g/mol. Its IUPAC name is bis(1,2-diaminobutoxy)-oxophosphanium.

Molecular Properties

Compound Namebis(1,2-diaminobutoxy)-oxophosphanium
PubChem CID57302111
Molecular FormulaC8H22N4O3P+
Molecular Weight253.26 g/mol
Exact Mass253.14
IUPAC Namebis(1,2-diaminobutoxy)-oxophosphanium
SMILESCCC(N)C(N)O[P+](=O)OC(N)C(N)CC
InChIInChI=1S/C8H22N4O3P/c1-3-5(9)7(11)14-16(13)15-8(12)6(10)4-2/h5-8H,3-4,9-12H2,1-2H3/q+1
InChIKeyAKEBAPVZEHFVOV-UHFFFAOYSA-N
XLogP-0.28
TPSA139.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

hexane-3,4-diamine
CID 12656175
bis(1-amino-2-methyl-2-sulfanylpropoxy)-oxophosphanium
CID 56976746
di(heptan-4-yloxy)-oxophosphanium
CID 57260615
bis(4-hydroxyhexan-3-yloxy)-oxophosphanium
CID 91487781
butoxy-(1,2-diamino-2-ethoxyethoxy)-oxophosphanium
CID 175143094
bis[[(3R)-6-methylheptan-3-yl]oxy]-oxophosphanium
CID 99675694
(3R)-4,5-dimethylheptan-3-amine
CID 163978078
bis(difluoromethoxy)-oxophosphanium
CID 21265767
bis(4-aminobutan-2-yloxy)-oxophosphanium
CID 88803000
(3S)-4-methoxy-5,5-dimethylhexan-3-amine
CID 104932286
(1-amino-2-methyl-2-sulfanylpropoxy)-ethyl-oxophosphanium
CID 57194703
1,1-dimethoxybutan-2-amine;hydrochloride
CID 86775568

Frequently Asked Questions

What is the IUPAC name of bis(1,2-diaminobutoxy)-oxophosphanium?
The IUPAC name of bis(1,2-diaminobutoxy)-oxophosphanium (CID 57302111) is bis(1,2-diaminobutoxy)-oxophosphanium.
What is the SMILES notation for bis(1,2-diaminobutoxy)-oxophosphanium?
The canonical SMILES for bis(1,2-diaminobutoxy)-oxophosphanium is CCC(N)C(N)O[P+](=O)OC(N)C(N)CC.
What is the InChIKey of bis(1,2-diaminobutoxy)-oxophosphanium?
The InChIKey is AKEBAPVZEHFVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H22N4O3P/c1-3-5(9)7(11)14-16(13)15-8(12)6(10)4-2/h5-8H,3-4,9-12H2,1-2H3/q+1.
What are the key properties of bis(1,2-diaminobutoxy)-oxophosphanium?
bis(1,2-diaminobutoxy)-oxophosphanium has a molecular weight of 253.26 g/mol, XLogP of -0.28, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2-diaminobutoxy)-oxophosphanium is sourced from PubChem (CID 57302111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).