2-[[1,4-bis(3-dodecoxypropylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid

C36H71N3O8S — CID 102418549

IUPAC2-[[1,4-bis(3-dodecoxypropylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid
SMILESCCCCCCCCCCCCOCCCNC(=O)CC(NC(=O)CS(=O)(=O)O)C(=O)NCCCOCCCCCCCCCCCC
InChIInChI=1S/C36H71N3O8S/c1-3-5-7-9-11-13-15-17-19-21-27-46-29-23-25-37-34(40)31-33(39-35(41)32-48(43,44)45)36(42)38-26-24-30-47-28-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H,37,40)(H,38,42)(H,39,41)(H,43,44,45)
InChIKeyHKHSDNFOKMSBNK-UHFFFAOYSA-N
MW706.04 g/mol
LogP6.64
Rot. Bonds36

About 2-[[1,4-bis(3-dodecoxypropylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid

2-[[1,4-bis(3-dodecoxypropylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid (PubChem CID 102418549) has the molecular formula C36H71N3O8S and a molecular weight of 706.04 g/mol. Its IUPAC name is 2-[[1,4-bis(3-dodecoxypropylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[[1,4-bis(3-dodecoxypropylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid
PubChem CID102418549
Molecular FormulaC36H71N3O8S
Molecular Weight706.04 g/mol
Exact Mass705.50
IUPAC Name2-[[1,4-bis(3-dodecoxypropylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid
SMILESCCCCCCCCCCCCOCCCNC(=O)CC(NC(=O)CS(=O)(=O)O)C(=O)NCCCOCCCCCCCCCCCC
InChIInChI=1S/C36H71N3O8S/c1-3-5-7-9-11-13-15-17-19-21-27-46-29-23-25-37-34(40)31-33(39-35(41)32-48(43,44)45)36(42)38-26-24-30-47-28-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H,37,40)(H,38,42)(H,39,41)(H,43,44,45)
InChIKeyHKHSDNFOKMSBNK-UHFFFAOYSA-N
XLogP6.64
TPSA160.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.04
LogP ≤ 56.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[1,4-bis(3-dodecoxypropylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2S)-1,4-didodecoxy-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid
CID 101219697
N'-(3-butoxypropyl)-N-heptylbutanediamide
CID 5116303
[6-[[2-[[2-[[(2S)-1,4-dioxo-1,4-bis(tridecylamino)butan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-trimethylazanium
CID 102251755
1-octadecoxy-4-(octadecylamino)-1,4-dioxobutane-2-sulfonic acid
CID 162507978
2-[[2-[bis[5-(4,7-dioxooctoxy)-2-oxopentyl]amino]acetyl]amino]-N-octyl-N'-(2-propoxyethyl)butanediamide
CID 160803704
2-methyl-N-[5-[5-[(2-octoxyacetyl)amino]pentoxy]pentyl]pentanamide
CID 170040572
CID 158700486
CID 158700486
N-[2-(2-heptoxyethoxy)ethyl]propanamide
CID 154643004
4-[3-(3-dodecoxytetradecoxy)propylamino]-4-oxo-2-sulfobutanoic acid
CID 154325849
4-(octadecylamino)-4-oxobutane-2-sulfonic acid
CID 175305712
(4S)-5-oxo-5-(pentylamino)-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoic acid
CID 166816274
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986

Frequently Asked Questions

What is the IUPAC name of 2-[[1,4-bis(3-dodecoxypropylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid?
The IUPAC name of 2-[[1,4-bis(3-dodecoxypropylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid (CID 102418549) is 2-[[1,4-bis(3-dodecoxypropylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[[1,4-bis(3-dodecoxypropylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[[1,4-bis(3-dodecoxypropylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid is CCCCCCCCCCCCOCCCNC(=O)CC(NC(=O)CS(=O)(=O)O)C(=O)NCCCOCCCCCCCCCCCC.
What is the InChIKey of 2-[[1,4-bis(3-dodecoxypropylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid?
The InChIKey is HKHSDNFOKMSBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71N3O8S/c1-3-5-7-9-11-13-15-17-19-21-27-46-29-23-25-37-34(40)31-33(39-35(41)32-48(43,44)45)36(42)38-26-24-30-47-28-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H,37,40)(H,38,42)(H,39,41)(H,43,44,45).
What are the key properties of 2-[[1,4-bis(3-dodecoxypropylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid?
2-[[1,4-bis(3-dodecoxypropylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid has a molecular weight of 706.04 g/mol, XLogP of 6.64, 36 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,4-bis(3-dodecoxypropylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid is sourced from PubChem (CID 102418549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).