N,N-diethylpropan-2-amine;3-methylbutanimidamide;2-methylsulfonylpropane;propan-2-yl dihydrogen phosphate;propan-2-ylphosphonic acid;triethyl(propan-2-yl)azanium

C31H79N4O9P2S+ — CID 158707594

IUPACN,N-diethylpropan-2-amine;3-methylbutanimidamide;2-methylsulfonylpropane;propan-2-yl dihydrogen phosphate;propan-2-ylphosphonic acid;triethyl(propan-2-yl)azanium
SMILESCC(C)OP(=O)(O)O.CC(C)P(=O)(O)O.CC(C)S(C)(=O)=O.CCN(CC)C(C)C.CC[N+](CC)(CC)C(C)C.[H]/N=C(\N)CC(C)C
InChIInChI=1S/C9H22N.C7H17N.C5H12N2.C4H10O2S.C3H9O4P.C3H9O3P/c1-6-10(7-2,8-3)9(4)5;1-5-8(6-2)7(3)4;1-4(2)3-5(6)7;1-4(2)7(3,5)6;1-3(2)7-8(4,5)6;1-3(2)7(4,5)6/h9H,6-8H2,1-5H3;7H,5-6H2,1-4H3;4H,3H2,1-2H3,(H3,6,7);4H,1-3H3;3H,1-2H3,(H2,4,5,6);3H,1-2H3,(H2,4,5,6)/q+1;;;;;
InChIKeyNFJFFPRYUFKYDP-UHFFFAOYSA-N
MW746.01 g/mol
LogP6.49
Rot. Bonds13

About N,N-diethylpropan-2-amine;3-methylbutanimidamide;2-methylsulfonylpropane;propan-2-yl dihydrogen phosphate;propan-2-ylphosphonic acid;triethyl(propan-2-yl)azanium

N,N-diethylpropan-2-amine;3-methylbutanimidamide;2-methylsulfonylpropane;propan-2-yl dihydrogen phosphate;propan-2-ylphosphonic acid;triethyl(propan-2-yl)azanium (PubChem CID 158707594) has the molecular formula C31H79N4O9P2S+ and a molecular weight of 746.01 g/mol. Its IUPAC name is N,N-diethylpropan-2-amine;3-methylbutanimidamide;2-methylsulfonylpropane;propan-2-yl dihydrogen phosphate;propan-2-ylphosphonic acid;triethyl(propan-2-yl)azanium.

Molecular Properties

Compound NameN,N-diethylpropan-2-amine;3-methylbutanimidamide;2-methylsulfonylpropane;propan-2-yl dihydrogen phosphate;propan-2-ylphosphonic acid;triethyl(propan-2-yl)azanium
PubChem CID158707594
Molecular FormulaC31H79N4O9P2S+
Molecular Weight746.01 g/mol
Exact Mass745.50
IUPAC NameN,N-diethylpropan-2-amine;3-methylbutanimidamide;2-methylsulfonylpropane;propan-2-yl dihydrogen phosphate;propan-2-ylphosphonic acid;triethyl(propan-2-yl)azanium
SMILESCC(C)OP(=O)(O)O.CC(C)P(=O)(O)O.CC(C)S(C)(=O)=O.CCN(CC)C(C)C.CC[N+](CC)(CC)C(C)C.[H]/N=C(\N)CC(C)C
InChIInChI=1S/C9H22N.C7H17N.C5H12N2.C4H10O2S.C3H9O4P.C3H9O3P/c1-6-10(7-2,8-3)9(4)5;1-5-8(6-2)7(3)4;1-4(2)3-5(6)7;1-4(2)7(3,5)6;1-3(2)7-8(4,5)6;1-3(2)7(4,5)6/h9H,6-8H2,1-5H3;7H,5-6H2,1-4H3;4H,3H2,1-2H3,(H3,6,7);4H,1-3H3;3H,1-2H3,(H2,4,5,6);3H,1-2H3,(H2,4,5,6)/q+1;;;;;
InChIKeyNFJFFPRYUFKYDP-UHFFFAOYSA-N
XLogP6.49
TPSA211.54 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.01
LogP ≤ 56.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N,N-diethylpropan-2-amine;methane;3-methylbutanimidamide;propane-2-sulfonic acid;propan-2-yl dihydrogen phosphate;propan-2-ylphosphonic acid;triethyl(propan-2-yl)azanium
CID 158491381
3-(diethylamino)butanimidamide
CID 60913341
3-methylbutanimidamide;hydrochloride
CID 18967932
2-di(propan-2-yloxy)phosphorylethanimidamide
CID 12609538
3-[ethyl(propyl)amino]butanimidamide
CID 60913163
3-[methyl(2-propylsulfonylethyl)amino]butanimidamide
CID 106725449
acetic acid;1-ethyl-1-propan-2-ylguanidine
CID 174402790
potassium;hydride;propan-2-yl dihydrogen phosphate
CID 173374044
2-[1-[[ethyl(propan-2-yl)amino]methyl]cyclopropyl]ethanimidamide
CID 65494169
2-[ethyl(2-propan-2-yloxyethylsulfonyl)amino]ethanimidamide
CID 79600077
3-[bis(2-methoxyethyl)amino]pentanimidamide
CID 61418773
3-[methyl-[2-(3-methylbutoxy)ethyl]amino]butanimidamide
CID 63224607

Frequently Asked Questions

What is the IUPAC name of N,N-diethylpropan-2-amine;3-methylbutanimidamide;2-methylsulfonylpropane;propan-2-yl dihydrogen phosphate;propan-2-ylphosphonic acid;triethyl(propan-2-yl)azanium?
The IUPAC name of N,N-diethylpropan-2-amine;3-methylbutanimidamide;2-methylsulfonylpropane;propan-2-yl dihydrogen phosphate;propan-2-ylphosphonic acid;triethyl(propan-2-yl)azanium (CID 158707594) is N,N-diethylpropan-2-amine;3-methylbutanimidamide;2-methylsulfonylpropane;propan-2-yl dihydrogen phosphate;propan-2-ylphosphonic acid;triethyl(propan-2-yl)azanium.
What is the SMILES notation for N,N-diethylpropan-2-amine;3-methylbutanimidamide;2-methylsulfonylpropane;propan-2-yl dihydrogen phosphate;propan-2-ylphosphonic acid;triethyl(propan-2-yl)azanium?
The canonical SMILES for N,N-diethylpropan-2-amine;3-methylbutanimidamide;2-methylsulfonylpropane;propan-2-yl dihydrogen phosphate;propan-2-ylphosphonic acid;triethyl(propan-2-yl)azanium is CC(C)OP(=O)(O)O.CC(C)P(=O)(O)O.CC(C)S(C)(=O)=O.CCN(CC)C(C)C.CC[N+](CC)(CC)C(C)C.[H]/N=C(\N)CC(C)C.
What is the InChIKey of N,N-diethylpropan-2-amine;3-methylbutanimidamide;2-methylsulfonylpropane;propan-2-yl dihydrogen phosphate;propan-2-ylphosphonic acid;triethyl(propan-2-yl)azanium?
The InChIKey is NFJFFPRYUFKYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N.C7H17N.C5H12N2.C4H10O2S.C3H9O4P.C3H9O3P/c1-6-10(7-2,8-3)9(4)5;1-5-8(6-2)7(3)4;1-4(2)3-5(6)7;1-4(2)7(3,5)6;1-3(2)7-8(4,5)6;1-3(2)7(4,5)6/h9H,6-8H2,1-5H3;7H,5-6H2,1-4H3;4H,3H2,1-2H3,(H3,6,7);4H,1-3H3;3H,1-2H3,(H2,4,5,6);3H,1-2H3,(H2,4,5,6)/q+1;;;;;.
What are the key properties of N,N-diethylpropan-2-amine;3-methylbutanimidamide;2-methylsulfonylpropane;propan-2-yl dihydrogen phosphate;propan-2-ylphosphonic acid;triethyl(propan-2-yl)azanium?
N,N-diethylpropan-2-amine;3-methylbutanimidamide;2-methylsulfonylpropane;propan-2-yl dihydrogen phosphate;propan-2-ylphosphonic acid;triethyl(propan-2-yl)azanium has a molecular weight of 746.01 g/mol, XLogP of 6.49, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylpropan-2-amine;3-methylbutanimidamide;2-methylsulfonylpropane;propan-2-yl dihydrogen phosphate;propan-2-ylphosphonic acid;triethyl(propan-2-yl)azanium is sourced from PubChem (CID 158707594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).