nonakis(N,N-dibutylbutan-1-amine);phosphoric acid

C108H252N9O12P3 — CID 173155970

IUPACnonakis(N,N-dibutylbutan-1-amine);phosphoric acid
SMILESCCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/9C12H27N.3H3O4P/c9*1-4-7-10-13(11-8-5-2)12-9-6-3;3*1-5(2,3)4/h9*4-12H2,1-3H3;3*(H3,1,2,3,4)
InChIKeyKCWVLGVEPSHTDI-UHFFFAOYSA-N
MW1962.18 g/mol
LogP30.41
Rot. Bonds81

About nonakis(N,N-dibutylbutan-1-amine);phosphoric acid

nonakis(N,N-dibutylbutan-1-amine);phosphoric acid (PubChem CID 173155970) has the molecular formula C108H252N9O12P3 and a molecular weight of 1962.18 g/mol. Its IUPAC name is nonakis(N,N-dibutylbutan-1-amine);phosphoric acid.

Molecular Properties

Compound Namenonakis(N,N-dibutylbutan-1-amine);phosphoric acid
PubChem CID173155970
Molecular FormulaC108H252N9O12P3
Molecular Weight1962.18 g/mol
Exact Mass1960.86
IUPAC Namenonakis(N,N-dibutylbutan-1-amine);phosphoric acid
SMILESCCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/9C12H27N.3H3O4P/c9*1-4-7-10-13(11-8-5-2)12-9-6-3;3*1-5(2,3)4/h9*4-12H2,1-3H3;3*(H3,1,2,3,4)
InChIKeyKCWVLGVEPSHTDI-UHFFFAOYSA-N
XLogP30.41
TPSA262.44 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds81
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001962.18
LogP ≤ 530.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N,N-dibutylbutan-1-amine;difluorophosphinic acid
CID 130422664
N,N-dibutylbutan-1-amine;hydrogen peroxide
CID 87070191
tris(N-butyl-N-fluorobutan-1-amine);phosphoric acid
CID 175403911
N,N,N',N'-tetrabutylethane-1,2-diamine
CID 5224972
N,N-dibutylbutan-1-amine;trihydrate
CID 173345147
N,N-dibutylbutan-1-amine;tetrahydrate
CID 172865997
tetrakis(N,N-dioctyloctan-1-amine);phosphono dihydrogen phosphate
CID 173362239
boric acid;bis(N,N-dibutylbutan-1-amine)
CID 172841761
ethane;henicosane;phosphoric acid;hydrate
CID 173085892
2-[butyl(2-methoxyethyl)amino]ethyl dihydrogen phosphate
CID 58758794
N,N-dibutylbutan-1-amine;propanoic acid
CID 173098736
bis(dibutylamino)phosphinic acid
CID 149434212

Frequently Asked Questions

What is the IUPAC name of nonakis(N,N-dibutylbutan-1-amine);phosphoric acid?
The IUPAC name of nonakis(N,N-dibutylbutan-1-amine);phosphoric acid (CID 173155970) is nonakis(N,N-dibutylbutan-1-amine);phosphoric acid.
What is the SMILES notation for nonakis(N,N-dibutylbutan-1-amine);phosphoric acid?
The canonical SMILES for nonakis(N,N-dibutylbutan-1-amine);phosphoric acid is CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of nonakis(N,N-dibutylbutan-1-amine);phosphoric acid?
The InChIKey is KCWVLGVEPSHTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/9C12H27N.3H3O4P/c9*1-4-7-10-13(11-8-5-2)12-9-6-3;3*1-5(2,3)4/h9*4-12H2,1-3H3;3*(H3,1,2,3,4).
What are the key properties of nonakis(N,N-dibutylbutan-1-amine);phosphoric acid?
nonakis(N,N-dibutylbutan-1-amine);phosphoric acid has a molecular weight of 1962.18 g/mol, XLogP of 30.41, 81 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for nonakis(N,N-dibutylbutan-1-amine);phosphoric acid is sourced from PubChem (CID 173155970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).