(Z)-but-2-enedioic acid;N,N-dimethylethanamine;5-(dithiolan-3-yl)pentanamide

C16H30N2O5S2 — CID 156540452

IUPAC(Z)-but-2-enedioic acid;N,N-dimethylethanamine;5-(dithiolan-3-yl)pentanamide
SMILESCCN(C)C.NC(=O)CCCCC1CCSS1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C8H15NOS2.C4H11N.C4H4O4/c9-8(10)4-2-1-3-7-5-6-11-12-7;1-4-5(2)3;5-3(6)1-2-4(7)8/h7H,1-6H2,(H2,9,10);4H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyAWZIWSQWJBTMHI-KSBRXOFISA-N
MW394.56 g/mol
LogP2.47
Rot. Bonds8

About (Z)-but-2-enedioic acid;N,N-dimethylethanamine;5-(dithiolan-3-yl)pentanamide

(Z)-but-2-enedioic acid;N,N-dimethylethanamine;5-(dithiolan-3-yl)pentanamide (PubChem CID 156540452) has the molecular formula C16H30N2O5S2 and a molecular weight of 394.56 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N,N-dimethylethanamine;5-(dithiolan-3-yl)pentanamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N,N-dimethylethanamine;5-(dithiolan-3-yl)pentanamide
PubChem CID156540452
Molecular FormulaC16H30N2O5S2
Molecular Weight394.56 g/mol
Exact Mass394.16
IUPAC Name(Z)-but-2-enedioic acid;N,N-dimethylethanamine;5-(dithiolan-3-yl)pentanamide
SMILESCCN(C)C.NC(=O)CCCCC1CCSS1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C8H15NOS2.C4H11N.C4H4O4/c9-8(10)4-2-1-3-7-5-6-11-12-7;1-4-5(2)3;5-3(6)1-2-4(7)8/h7H,1-6H2,(H2,9,10);4H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyAWZIWSQWJBTMHI-KSBRXOFISA-N
XLogP2.47
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate
CID 73195479
5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
potassium;5-(dithiolan-3-yl)pentanoic acid;hydride
CID 174478927
(2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoic acid
CID 146650283
4-(dithiolan-3-yl)butanoic acid
CID 20608098
3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid
CID 23643140
sodium 5-[(3S)-dithiolan-3-yl]pentanoate
CID 23693625
methyl (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoate
CID 146597355
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741
ethyl 4-[5-(dithiolan-3-yl)pentanoylamino]piperidine-1-carboxylate
CID 55406966
3-nonyldithiolane;propyl hexanoate
CID 174853685

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N,N-dimethylethanamine;5-(dithiolan-3-yl)pentanamide?
The IUPAC name of (Z)-but-2-enedioic acid;N,N-dimethylethanamine;5-(dithiolan-3-yl)pentanamide (CID 156540452) is (Z)-but-2-enedioic acid;N,N-dimethylethanamine;5-(dithiolan-3-yl)pentanamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;N,N-dimethylethanamine;5-(dithiolan-3-yl)pentanamide?
The canonical SMILES for (Z)-but-2-enedioic acid;N,N-dimethylethanamine;5-(dithiolan-3-yl)pentanamide is CCN(C)C.NC(=O)CCCCC1CCSS1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N,N-dimethylethanamine;5-(dithiolan-3-yl)pentanamide?
The InChIKey is AWZIWSQWJBTMHI-KSBRXOFISA-N. The full InChI is InChI=1S/C8H15NOS2.C4H11N.C4H4O4/c9-8(10)4-2-1-3-7-5-6-11-12-7;1-4-5(2)3;5-3(6)1-2-4(7)8/h7H,1-6H2,(H2,9,10);4H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N,N-dimethylethanamine;5-(dithiolan-3-yl)pentanamide?
(Z)-but-2-enedioic acid;N,N-dimethylethanamine;5-(dithiolan-3-yl)pentanamide has a molecular weight of 394.56 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N,N-dimethylethanamine;5-(dithiolan-3-yl)pentanamide is sourced from PubChem (CID 156540452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).