nonadecan-10-yl N-[3-(dimethylamino)propylsulfanylcarbonyl]carbamate

C26H52N2O3S — CID 118336640

IUPACnonadecan-10-yl N-[3-(dimethylamino)propylsulfanylcarbonyl]carbamate
SMILESCCCCCCCCCC(CCCCCCCCC)OC(=O)NC(=O)SCCCN(C)C
InChIInChI=1S/C26H52N2O3S/c1-5-7-9-11-13-15-17-20-24(21-18-16-14-12-10-8-6-2)31-25(29)27-26(30)32-23-19-22-28(3)4/h24H,5-23H2,1-4H3,(H,27,29,30)
InChIKeyHZMNORFUBFZFPQ-UHFFFAOYSA-N
MW472.78 g/mol
LogP8.17
Rot. Bonds21

About nonadecan-10-yl N-[3-(dimethylamino)propylsulfanylcarbonyl]carbamate

nonadecan-10-yl N-[3-(dimethylamino)propylsulfanylcarbonyl]carbamate (PubChem CID 118336640) has the molecular formula C26H52N2O3S and a molecular weight of 472.78 g/mol. Its IUPAC name is nonadecan-10-yl N-[3-(dimethylamino)propylsulfanylcarbonyl]carbamate.

Molecular Properties

Compound Namenonadecan-10-yl N-[3-(dimethylamino)propylsulfanylcarbonyl]carbamate
PubChem CID118336640
Molecular FormulaC26H52N2O3S
Molecular Weight472.78 g/mol
Exact Mass472.37
IUPAC Namenonadecan-10-yl N-[3-(dimethylamino)propylsulfanylcarbonyl]carbamate
SMILESCCCCCCCCCC(CCCCCCCCC)OC(=O)NC(=O)SCCCN(C)C
InChIInChI=1S/C26H52N2O3S/c1-5-7-9-11-13-15-17-20-24(21-18-16-14-12-10-8-6-2)31-25(29)27-26(30)32-23-19-22-28(3)4/h24H,5-23H2,1-4H3,(H,27,29,30)
InChIKeyHZMNORFUBFZFPQ-UHFFFAOYSA-N
XLogP8.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.78
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate
CID 171811980
methyl 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-hexadecan-8-yloxy-2-oxoethyl)amino]acetate
CID 135134931
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate
CID 71815122
non-2-enyl 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate
CID 163183802
pentadecan-6-yl N-propan-2-ylcarbamate
CID 87949902
[(4Z,7Z,26Z,29Z)-1-hydroxytetratriaconta-4,7,26,29-tetraen-17-yl] N-[3-(dimethylamino)propyl]carbamate
CID 170026720
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate
CID 125470560
nonadecan-10-yl N-nonadecan-10-ylperoxycarbamate
CID 121360180

Frequently Asked Questions

What is the IUPAC name of nonadecan-10-yl N-[3-(dimethylamino)propylsulfanylcarbonyl]carbamate?
The IUPAC name of nonadecan-10-yl N-[3-(dimethylamino)propylsulfanylcarbonyl]carbamate (CID 118336640) is nonadecan-10-yl N-[3-(dimethylamino)propylsulfanylcarbonyl]carbamate.
What is the SMILES notation for nonadecan-10-yl N-[3-(dimethylamino)propylsulfanylcarbonyl]carbamate?
The canonical SMILES for nonadecan-10-yl N-[3-(dimethylamino)propylsulfanylcarbonyl]carbamate is CCCCCCCCCC(CCCCCCCCC)OC(=O)NC(=O)SCCCN(C)C.
What is the InChIKey of nonadecan-10-yl N-[3-(dimethylamino)propylsulfanylcarbonyl]carbamate?
The InChIKey is HZMNORFUBFZFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N2O3S/c1-5-7-9-11-13-15-17-20-24(21-18-16-14-12-10-8-6-2)31-25(29)27-26(30)32-23-19-22-28(3)4/h24H,5-23H2,1-4H3,(H,27,29,30).
What are the key properties of nonadecan-10-yl N-[3-(dimethylamino)propylsulfanylcarbonyl]carbamate?
nonadecan-10-yl N-[3-(dimethylamino)propylsulfanylcarbonyl]carbamate has a molecular weight of 472.78 g/mol, XLogP of 8.17, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nonadecan-10-yl N-[3-(dimethylamino)propylsulfanylcarbonyl]carbamate is sourced from PubChem (CID 118336640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).