N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]dodecan-1-amine

C17H36N2O2S2 — CID 51359728

IUPACN-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]dodecan-1-amine
SMILESCCCCCCCCCCCCNC[C@@H]1CSCCS(=O)(=O)N1
InChIInChI=1S/C17H36N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-18-15-17-16-22-13-14-23(20,21)19-17/h17-19H,2-16H2,1H3/t17-/m1/s1
InChIKeyQSGVBGANDNSYMY-QGZVFWFLSA-N
MW364.62 g/mol
LogP3.53
Rot. Bonds13

About N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]dodecan-1-amine

N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]dodecan-1-amine (PubChem CID 51359728) has the molecular formula C17H36N2O2S2 and a molecular weight of 364.62 g/mol. Its IUPAC name is N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]dodecan-1-amine.

Molecular Properties

Compound NameN-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]dodecan-1-amine
PubChem CID51359728
Molecular FormulaC17H36N2O2S2
Molecular Weight364.62 g/mol
Exact Mass364.22
IUPAC NameN-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]dodecan-1-amine
SMILESCCCCCCCCCCCCNC[C@@H]1CSCCS(=O)(=O)N1
InChIInChI=1S/C17H36N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-18-15-17-16-22-13-14-23(20,21)19-17/h17-19H,2-16H2,1H3/t17-/m1/s1
InChIKeyQSGVBGANDNSYMY-QGZVFWFLSA-N
XLogP3.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.62
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]dodecan-1-amine?
The IUPAC name of N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]dodecan-1-amine (CID 51359728) is N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]dodecan-1-amine.
What is the SMILES notation for N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]dodecan-1-amine?
The canonical SMILES for N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]dodecan-1-amine is CCCCCCCCCCCCNC[C@@H]1CSCCS(=O)(=O)N1.
What is the InChIKey of N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]dodecan-1-amine?
The InChIKey is QSGVBGANDNSYMY-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H36N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-18-15-17-16-22-13-14-23(20,21)19-17/h17-19H,2-16H2,1H3/t17-/m1/s1.
What are the key properties of N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]dodecan-1-amine?
N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]dodecan-1-amine has a molecular weight of 364.62 g/mol, XLogP of 3.53, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]dodecan-1-amine is sourced from PubChem (CID 51359728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).