[2-[2-[3-(dimethylamino)propoxysulfonyl]ethylamino]-3-formyloxy-2-(formyloxymethyl)propyl] formate

C14H26N2O9S — CID 167019302

IUPAC[2-[2-[3-(dimethylamino)propoxysulfonyl]ethylamino]-3-formyloxy-2-(formyloxymethyl)propyl] formate
SMILESCN(C)CCCOS(=O)(=O)CCNC(COC=O)(COC=O)COC=O
InChIInChI=1S/C14H26N2O9S/c1-16(2)5-3-6-25-26(20,21)7-4-15-14(8-22-11-17,9-23-12-18)10-24-13-19/h11-13,15H,3-10H2,1-2H3
InChIKeyHHOFQOZCFGIKMZ-UHFFFAOYSA-N
MW398.43 g/mol
LogP-1.87
Rot. Bonds18

About [2-[2-[3-(dimethylamino)propoxysulfonyl]ethylamino]-3-formyloxy-2-(formyloxymethyl)propyl] formate

[2-[2-[3-(dimethylamino)propoxysulfonyl]ethylamino]-3-formyloxy-2-(formyloxymethyl)propyl] formate (PubChem CID 167019302) has the molecular formula C14H26N2O9S and a molecular weight of 398.43 g/mol. Its IUPAC name is [2-[2-[3-(dimethylamino)propoxysulfonyl]ethylamino]-3-formyloxy-2-(formyloxymethyl)propyl] formate.

Molecular Properties

Compound Name[2-[2-[3-(dimethylamino)propoxysulfonyl]ethylamino]-3-formyloxy-2-(formyloxymethyl)propyl] formate
PubChem CID167019302
Molecular FormulaC14H26N2O9S
Molecular Weight398.43 g/mol
Exact Mass398.14
IUPAC Name[2-[2-[3-(dimethylamino)propoxysulfonyl]ethylamino]-3-formyloxy-2-(formyloxymethyl)propyl] formate
SMILESCN(C)CCCOS(=O)(=O)CCNC(COC=O)(COC=O)COC=O
InChIInChI=1S/C14H26N2O9S/c1-16(2)5-3-6-25-26(20,21)7-4-15-14(8-22-11-17,9-23-12-18)10-24-13-19/h11-13,15H,3-10H2,1-2H3
InChIKeyHHOFQOZCFGIKMZ-UHFFFAOYSA-N
XLogP-1.87
TPSA137.54 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 5-1.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)propyl decane-1-sulfonate
CID 175505827
3-(dimethylamino)propyl N-methylsulfamate
CID 141171318
3-[2-[2-[3-(3-sulfopropoxysulfonyl)propylamino]ethylamino]ethylamino]propane-1-sulfonic acid
CID 172808172
N,N-dimethyl-3-(3-methylbut-1-enoxy)propan-1-amine
CID 90709463
N',N'-dimethyl-N-(3-methylsulfonylpropyl)propane-1,3-diamine
CID 63190616
N-[3-[3-(dimethylamino)propoxy]propyl]-2-methylpropan-2-amine
CID 62460782
N',N'-dimethyl-N-(3-methylsulfonylpropyl)butane-1,4-diamine
CID 63191501
2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride
CID 86629034
3-(dimethylamino)propyl dimethyl phosphite
CID 129036212
butyl pentane-1-sulfonate
CID 87956203
3-formyloxypropane-1-sulfonic acid
CID 87529838
N-[3-(dimethylamino)propyl]-2-(ethylamino)-N-methylethanesulfonamide
CID 63699218

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-(dimethylamino)propoxysulfonyl]ethylamino]-3-formyloxy-2-(formyloxymethyl)propyl] formate?
The IUPAC name of [2-[2-[3-(dimethylamino)propoxysulfonyl]ethylamino]-3-formyloxy-2-(formyloxymethyl)propyl] formate (CID 167019302) is [2-[2-[3-(dimethylamino)propoxysulfonyl]ethylamino]-3-formyloxy-2-(formyloxymethyl)propyl] formate.
What is the SMILES notation for [2-[2-[3-(dimethylamino)propoxysulfonyl]ethylamino]-3-formyloxy-2-(formyloxymethyl)propyl] formate?
The canonical SMILES for [2-[2-[3-(dimethylamino)propoxysulfonyl]ethylamino]-3-formyloxy-2-(formyloxymethyl)propyl] formate is CN(C)CCCOS(=O)(=O)CCNC(COC=O)(COC=O)COC=O.
What is the InChIKey of [2-[2-[3-(dimethylamino)propoxysulfonyl]ethylamino]-3-formyloxy-2-(formyloxymethyl)propyl] formate?
The InChIKey is HHOFQOZCFGIKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O9S/c1-16(2)5-3-6-25-26(20,21)7-4-15-14(8-22-11-17,9-23-12-18)10-24-13-19/h11-13,15H,3-10H2,1-2H3.
What are the key properties of [2-[2-[3-(dimethylamino)propoxysulfonyl]ethylamino]-3-formyloxy-2-(formyloxymethyl)propyl] formate?
[2-[2-[3-(dimethylamino)propoxysulfonyl]ethylamino]-3-formyloxy-2-(formyloxymethyl)propyl] formate has a molecular weight of 398.43 g/mol, XLogP of -1.87, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3-(dimethylamino)propoxysulfonyl]ethylamino]-3-formyloxy-2-(formyloxymethyl)propyl] formate is sourced from PubChem (CID 167019302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).