4-[1-[2-(1-iodoethylamino)ethyldisulfanyl]ethoxy]butyl N-(4-methylpent-2-ynyl)carbamate

C17H31IN2O3S2 — CID 166807131

IUPAC4-[1-[2-(1-iodoethylamino)ethyldisulfanyl]ethoxy]butyl N-(4-methylpent-2-ynyl)carbamate
SMILESCC(C)C#CCNC(=O)OCCCCOC(C)SSCCNC(C)I
InChIInChI=1S/C17H31IN2O3S2/c1-14(2)8-7-9-20-17(21)23-12-6-5-11-22-16(4)25-24-13-10-19-15(3)18/h14-16,19H,5-6,9-13H2,1-4H3,(H,20,21)
InChIKeyNBZDZTAUKMGGDA-UHFFFAOYSA-N
MW502.48 g/mol
LogP4.27
Rot. Bonds13

About 4-[1-[2-(1-iodoethylamino)ethyldisulfanyl]ethoxy]butyl N-(4-methylpent-2-ynyl)carbamate

4-[1-[2-(1-iodoethylamino)ethyldisulfanyl]ethoxy]butyl N-(4-methylpent-2-ynyl)carbamate (PubChem CID 166807131) has the molecular formula C17H31IN2O3S2 and a molecular weight of 502.48 g/mol. Its IUPAC name is 4-[1-[2-(1-iodoethylamino)ethyldisulfanyl]ethoxy]butyl N-(4-methylpent-2-ynyl)carbamate.

Molecular Properties

Compound Name4-[1-[2-(1-iodoethylamino)ethyldisulfanyl]ethoxy]butyl N-(4-methylpent-2-ynyl)carbamate
PubChem CID166807131
Molecular FormulaC17H31IN2O3S2
Molecular Weight502.48 g/mol
Exact Mass502.08
IUPAC Name4-[1-[2-(1-iodoethylamino)ethyldisulfanyl]ethoxy]butyl N-(4-methylpent-2-ynyl)carbamate
SMILESCC(C)C#CCNC(=O)OCCCCOC(C)SSCCNC(C)I
InChIInChI=1S/C17H31IN2O3S2/c1-14(2)8-7-9-20-17(21)23-12-6-5-11-22-16(4)25-24-13-10-19-15(3)18/h14-16,19H,5-6,9-13H2,1-4H3,(H,20,21)
InChIKeyNBZDZTAUKMGGDA-UHFFFAOYSA-N
XLogP4.27
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[3-methyl-3-[1-[4-(4-methylpent-2-ynylcarbamoyloxy)butoxy]ethyldisulfanyl]butyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate
CID 155048652
molecular hydrogen;4-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]butyl N-but-2-ynylcarbamate
CID 169266897
N-(4-methylpent-2-ynyl)-2-[2-[1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]acetamide
CID 162478707
4-[1-[[2-methyl-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethylcarbamoyloxy]butan-2-yl]disulfanyl]ethoxy]butyl N-but-2-ynylcarbamate
CID 166807192
N-[2-[1-(4-ethoxybutoxy)ethyldisulfanyl]ethyl]propan-2-amine
CID 163281710
N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen
CID 163281743
N-(4-methylpent-2-ynyl)-3-[2-[2-[[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propyl]amino]ethoxy]ethoxy]propanamide;molecular hydrogen
CID 163281715
2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
CID 169266816
3-[2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-(4-methylpent-2-ynyl)propanamide
CID 167053736
2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen
CID 169266815
1-[4-[[2-(butylamino)ethyldisulfanyl]methoxy]butyl]-3-(4-methylpent-2-ynyl)urea
CID 155048814
4-methyl-N-[3-[2-[1-[2-(methylamino)ethyldisulfanyl]ethylamino]ethoxy]prop-1-en-2-yl]pent-2-yn-1-amine
CID 166830903

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(1-iodoethylamino)ethyldisulfanyl]ethoxy]butyl N-(4-methylpent-2-ynyl)carbamate?
The IUPAC name of 4-[1-[2-(1-iodoethylamino)ethyldisulfanyl]ethoxy]butyl N-(4-methylpent-2-ynyl)carbamate (CID 166807131) is 4-[1-[2-(1-iodoethylamino)ethyldisulfanyl]ethoxy]butyl N-(4-methylpent-2-ynyl)carbamate.
What is the SMILES notation for 4-[1-[2-(1-iodoethylamino)ethyldisulfanyl]ethoxy]butyl N-(4-methylpent-2-ynyl)carbamate?
The canonical SMILES for 4-[1-[2-(1-iodoethylamino)ethyldisulfanyl]ethoxy]butyl N-(4-methylpent-2-ynyl)carbamate is CC(C)C#CCNC(=O)OCCCCOC(C)SSCCNC(C)I.
What is the InChIKey of 4-[1-[2-(1-iodoethylamino)ethyldisulfanyl]ethoxy]butyl N-(4-methylpent-2-ynyl)carbamate?
The InChIKey is NBZDZTAUKMGGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31IN2O3S2/c1-14(2)8-7-9-20-17(21)23-12-6-5-11-22-16(4)25-24-13-10-19-15(3)18/h14-16,19H,5-6,9-13H2,1-4H3,(H,20,21).
What are the key properties of 4-[1-[2-(1-iodoethylamino)ethyldisulfanyl]ethoxy]butyl N-(4-methylpent-2-ynyl)carbamate?
4-[1-[2-(1-iodoethylamino)ethyldisulfanyl]ethoxy]butyl N-(4-methylpent-2-ynyl)carbamate has a molecular weight of 502.48 g/mol, XLogP of 4.27, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(1-iodoethylamino)ethyldisulfanyl]ethoxy]butyl N-(4-methylpent-2-ynyl)carbamate is sourced from PubChem (CID 166807131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).