azane;2-(dimethylamino)ethanesulfonic acid;docosanoic acid;prop-2-enamide

C29H66N4O6S — CID 175925693

IUPACazane;2-(dimethylamino)ethanesulfonic acid;docosanoic acid;prop-2-enamide
SMILESC=CC(N)=O.CCCCCCCCCCCCCCCCCCCCCC(=O)O.CN(C)CCS(=O)(=O)O.N.N
InChIInChI=1S/C22H44O2.C4H11NO3S.C3H5NO.2H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-5(2)3-4-9(6,7)8;1-2-3(4)5;;/h2-21H2,1H3,(H,23,24);3-4H2,1-2H3,(H,6,7,8);2H,1H2,(H2,4,5);2*1H3
InChIKeyMDZYXPGCHMTESH-UHFFFAOYSA-N
MW598.94 g/mol
LogP7.31
Rot. Bonds24

About azane;2-(dimethylamino)ethanesulfonic acid;docosanoic acid;prop-2-enamide

azane;2-(dimethylamino)ethanesulfonic acid;docosanoic acid;prop-2-enamide (PubChem CID 175925693) has the molecular formula C29H66N4O6S and a molecular weight of 598.94 g/mol. Its IUPAC name is azane;2-(dimethylamino)ethanesulfonic acid;docosanoic acid;prop-2-enamide.

Molecular Properties

Compound Nameazane;2-(dimethylamino)ethanesulfonic acid;docosanoic acid;prop-2-enamide
PubChem CID175925693
Molecular FormulaC29H66N4O6S
Molecular Weight598.94 g/mol
Exact Mass598.47
IUPAC Nameazane;2-(dimethylamino)ethanesulfonic acid;docosanoic acid;prop-2-enamide
SMILESC=CC(N)=O.CCCCCCCCCCCCCCCCCCCCCC(=O)O.CN(C)CCS(=O)(=O)O.N.N
InChIInChI=1S/C22H44O2.C4H11NO3S.C3H5NO.2H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-5(2)3-4-9(6,7)8;1-2-3(4)5;;/h2-21H2,1H3,(H,23,24);3-4H2,1-2H3,(H,6,7,8);2H,1H2,(H2,4,5);2*1H3
InChIKeyMDZYXPGCHMTESH-UHFFFAOYSA-N
XLogP7.31
TPSA208.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.94
LogP ≤ 57.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)propanamide;docosanoic acid
CID 87446955
N,N-dimethylicosan-1-amine;hexanoic acid
CID 174595283
bis(octanoic acid);N,N,N',N'-tetramethylethane-1,2-diamine;zinc
CID 175605017
2-(dimethylamino)ethanesulfonic acid;pentan-1-amine
CID 174855112
azane;carbamic acid;hexadecanoic acid
CID 174832395
decanoic acid;N',N'-dimethylpropane-1,3-diamine
CID 172855493
N',N'-dimethylpropane-1,3-diamine;octanoic acid
CID 172808646
2-(dimethylamino)ethanol;octacosanoic acid
CID 71441848
octadecanoic acid;bis(prop-2-enoic acid);zinc
CID 173129108
ethenol;octadecanoic acid
CID 87216470
octadecanoic acid;sulfuric acid;hydrochloride
CID 173286846
carbamic acid;docosanoic acid
CID 170310073

Frequently Asked Questions

What is the IUPAC name of azane;2-(dimethylamino)ethanesulfonic acid;docosanoic acid;prop-2-enamide?
The IUPAC name of azane;2-(dimethylamino)ethanesulfonic acid;docosanoic acid;prop-2-enamide (CID 175925693) is azane;2-(dimethylamino)ethanesulfonic acid;docosanoic acid;prop-2-enamide.
What is the SMILES notation for azane;2-(dimethylamino)ethanesulfonic acid;docosanoic acid;prop-2-enamide?
The canonical SMILES for azane;2-(dimethylamino)ethanesulfonic acid;docosanoic acid;prop-2-enamide is C=CC(N)=O.CCCCCCCCCCCCCCCCCCCCCC(=O)O.CN(C)CCS(=O)(=O)O.N.N.
What is the InChIKey of azane;2-(dimethylamino)ethanesulfonic acid;docosanoic acid;prop-2-enamide?
The InChIKey is MDZYXPGCHMTESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2.C4H11NO3S.C3H5NO.2H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-5(2)3-4-9(6,7)8;1-2-3(4)5;;/h2-21H2,1H3,(H,23,24);3-4H2,1-2H3,(H,6,7,8);2H,1H2,(H2,4,5);2*1H3.
What are the key properties of azane;2-(dimethylamino)ethanesulfonic acid;docosanoic acid;prop-2-enamide?
azane;2-(dimethylamino)ethanesulfonic acid;docosanoic acid;prop-2-enamide has a molecular weight of 598.94 g/mol, XLogP of 7.31, 24 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-(dimethylamino)ethanesulfonic acid;docosanoic acid;prop-2-enamide is sourced from PubChem (CID 175925693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).