bis(N,N-dimethylmethanamine);bis(2-methylidenebutanoic acid);2-methylidenepentanoic acid;hydrochloride

C22H45ClN2O6 — CID 173194624

IUPACbis(N,N-dimethylmethanamine);bis(2-methylidenebutanoic acid);2-methylidenepentanoic acid;hydrochloride
SMILESC=C(CC)C(=O)O.C=C(CC)C(=O)O.C=C(CCC)C(=O)O.CN(C)C.CN(C)C.Cl
InChIInChI=1S/C6H10O2.2C5H8O2.2C3H9N.ClH/c1-3-4-5(2)6(7)8;2*1-3-4(2)5(6)7;2*1-4(2)3;/h2-4H2,1H3,(H,7,8);2*2-3H2,1H3,(H,6,7);2*1-3H3;1H
InChIKeyYMEFPTIXZYJHLB-UHFFFAOYSA-N
MW469.06 g/mol
LogP4.28
Rot. Bonds7

About bis(N,N-dimethylmethanamine);bis(2-methylidenebutanoic acid);2-methylidenepentanoic acid;hydrochloride

bis(N,N-dimethylmethanamine);bis(2-methylidenebutanoic acid);2-methylidenepentanoic acid;hydrochloride (PubChem CID 173194624) has the molecular formula C22H45ClN2O6 and a molecular weight of 469.06 g/mol. Its IUPAC name is bis(N,N-dimethylmethanamine);bis(2-methylidenebutanoic acid);2-methylidenepentanoic acid;hydrochloride.

Molecular Properties

Compound Namebis(N,N-dimethylmethanamine);bis(2-methylidenebutanoic acid);2-methylidenepentanoic acid;hydrochloride
PubChem CID173194624
Molecular FormulaC22H45ClN2O6
Molecular Weight469.06 g/mol
Exact Mass468.30
IUPAC Namebis(N,N-dimethylmethanamine);bis(2-methylidenebutanoic acid);2-methylidenepentanoic acid;hydrochloride
SMILESC=C(CC)C(=O)O.C=C(CC)C(=O)O.C=C(CCC)C(=O)O.CN(C)C.CN(C)C.Cl
InChIInChI=1S/C6H10O2.2C5H8O2.2C3H9N.ClH/c1-3-4-5(2)6(7)8;2*1-3-4(2)5(6)7;2*1-4(2)3;/h2-4H2,1H3,(H,7,8);2*2-3H2,1H3,(H,6,7);2*1-3H3;1H
InChIKeyYMEFPTIXZYJHLB-UHFFFAOYSA-N
XLogP4.28
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.06
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(N,N-dimethylmethanamine);bis(2-methylidenebutanoic acid);2-methylidenepentanoic acid;hydrochloride with MolForge

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Related Compounds

2-methylidenepentanoic acid;hydrate
CID 88770361
2-methylidenebutanoic acid;2-methylidenehexanoic acid
CID 87730844
(2H)chlorane;2-methylidenebutanoic acid
CID 159149807
carbonic acid;2-methylidenebutanoic acid;hydrofluoride
CID 87502083
lithium;hydride;2-methylidenebutanoic acid
CID 174729708
4-(dimethylamino)-2-methylidenebutanoic acid;hydrochloride
CID 87206674
bis(N,N-dimethylmethanamine);5,5-dimethyl-2-methylidenehexanoic acid;hydrochloride
CID 173263480
2-methylidenehexanoic acid;zinc
CID 174824467
N,N-dimethyl-1-phenylmethanamine;2-methylidenepentanoic acid
CID 173041614
4-methylideneheptan-3-one
CID 13485259
ethane;2-methylidenehexanoic acid
CID 162072915
2-methylidenebutanoic acid;2-methylidenehexanoic acid;prop-2-enenitrile
CID 87469422

Frequently Asked Questions

What is the IUPAC name of bis(N,N-dimethylmethanamine);bis(2-methylidenebutanoic acid);2-methylidenepentanoic acid;hydrochloride?
The IUPAC name of bis(N,N-dimethylmethanamine);bis(2-methylidenebutanoic acid);2-methylidenepentanoic acid;hydrochloride (CID 173194624) is bis(N,N-dimethylmethanamine);bis(2-methylidenebutanoic acid);2-methylidenepentanoic acid;hydrochloride.
What is the SMILES notation for bis(N,N-dimethylmethanamine);bis(2-methylidenebutanoic acid);2-methylidenepentanoic acid;hydrochloride?
The canonical SMILES for bis(N,N-dimethylmethanamine);bis(2-methylidenebutanoic acid);2-methylidenepentanoic acid;hydrochloride is C=C(CC)C(=O)O.C=C(CC)C(=O)O.C=C(CCC)C(=O)O.CN(C)C.CN(C)C.Cl.
What is the InChIKey of bis(N,N-dimethylmethanamine);bis(2-methylidenebutanoic acid);2-methylidenepentanoic acid;hydrochloride?
The InChIKey is YMEFPTIXZYJHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.2C5H8O2.2C3H9N.ClH/c1-3-4-5(2)6(7)8;2*1-3-4(2)5(6)7;2*1-4(2)3;/h2-4H2,1H3,(H,7,8);2*2-3H2,1H3,(H,6,7);2*1-3H3;1H.
What are the key properties of bis(N,N-dimethylmethanamine);bis(2-methylidenebutanoic acid);2-methylidenepentanoic acid;hydrochloride?
bis(N,N-dimethylmethanamine);bis(2-methylidenebutanoic acid);2-methylidenepentanoic acid;hydrochloride has a molecular weight of 469.06 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dimethylmethanamine);bis(2-methylidenebutanoic acid);2-methylidenepentanoic acid;hydrochloride is sourced from PubChem (CID 173194624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).