(1S,2R,6R,9R)-4-N,4-N,11-N,11-N-tetraethyl-4,11-bis(sulfanylidene)-3,5,7,10,12-pentaoxa-4λ5,11λ5-diphosphatricyclo[7.3.0.02,6]dodecane-4,11-diamine

C13H26N2O5P2S2 — CID 23268490

IUPAC(1S,2R,6R,9R)-4-N,4-N,11-N,11-N-tetraethyl-4,11-bis(sulfanylidene)-3,5,7,10,12-pentaoxa-4λ5,11λ5-diphosphatricyclo[7.3.0.02,6]dodecane-4,11-diamine
SMILESCCN(CC)P1(=S)O[C@H]2OC[C@H]3OP(=S)(N(CC)CC)O[C@@H]3[C@H]2O1
InChIInChI=1S/C13H26N2O5P2S2/c1-5-14(6-2)21(23)17-10-9-16-13-12(11(10)18-21)19-22(24,20-13)15(7-3)8-4/h10-13H,5-9H2,1-4H3/t10-,11+,12-,13-,21?,22?/m1/s1
InChIKeyRNKGZOFTPIEIAY-FZELBTFFSA-N
MW416.44 g/mol
LogP2.67
Rot. Bonds6

About (1S,2R,6R,9R)-4-N,4-N,11-N,11-N-tetraethyl-4,11-bis(sulfanylidene)-3,5,7,10,12-pentaoxa-4λ5,11λ5-diphosphatricyclo[7.3.0.02,6]dodecane-4,11-diamine

(1S,2R,6R,9R)-4-N,4-N,11-N,11-N-tetraethyl-4,11-bis(sulfanylidene)-3,5,7,10,12-pentaoxa-4λ5,11λ5-diphosphatricyclo[7.3.0.02,6]dodecane-4,11-diamine (PubChem CID 23268490) has the molecular formula C13H26N2O5P2S2 and a molecular weight of 416.44 g/mol. Its IUPAC name is (1S,2R,6R,9R)-4-N,4-N,11-N,11-N-tetraethyl-4,11-bis(sulfanylidene)-3,5,7,10,12-pentaoxa-4λ5,11λ5-diphosphatricyclo[7.3.0.02,6]dodecane-4,11-diamine.

Molecular Properties

Compound Name(1S,2R,6R,9R)-4-N,4-N,11-N,11-N-tetraethyl-4,11-bis(sulfanylidene)-3,5,7,10,12-pentaoxa-4λ5,11λ5-diphosphatricyclo[7.3.0.02,6]dodecane-4,11-diamine
PubChem CID23268490
Molecular FormulaC13H26N2O5P2S2
Molecular Weight416.44 g/mol
Exact Mass416.08
IUPAC Name(1S,2R,6R,9R)-4-N,4-N,11-N,11-N-tetraethyl-4,11-bis(sulfanylidene)-3,5,7,10,12-pentaoxa-4λ5,11λ5-diphosphatricyclo[7.3.0.02,6]dodecane-4,11-diamine
SMILESCCN(CC)P1(=S)O[C@H]2OC[C@H]3OP(=S)(N(CC)CC)O[C@@H]3[C@H]2O1
InChIInChI=1S/C13H26N2O5P2S2/c1-5-14(6-2)21(23)17-10-9-16-13-12(11(10)18-21)19-22(24,20-13)15(7-3)8-4/h10-13H,5-9H2,1-4H3/t10-,11+,12-,13-,21?,22?/m1/s1
InChIKeyRNKGZOFTPIEIAY-FZELBTFFSA-N
XLogP2.67
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,9R)-4-N,4-N,11-N,11-N-tetraethyl-4,11-bis(sulfanylidene)-3,5,7,10,12-pentaoxa-4λ5,11λ5-diphosphatricyclo[7.3.0.02,6]dodecane-4,11-diamine with MolForge

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Related Compounds

3-N,3-N,11-N,11-N,19-N,19-N-hexaethyl-3,11,19-tris(sulfanylidene)-2,4,10,12,18,20-hexaoxa-3lambda5,11lambda5,19lambda5-triphosphatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,11,19-triamine
CID 15857648
N,N-diethyl-4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-2-amine
CID 15711491
4,11-diethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 176842545
(2S,3R)-2-(2-undecyl-1,3-dioxolan-4-yl)oxolane-3,4-diol
CID 140821232
(3aR,6aS)-2,2-diethyl-4-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 167134303
(3S,3aR,6R,6aR)-3,6-dipropyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 59336408
(6aR)-3,6-dipropyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 137382626
(2R)-2-pentyloxirane
CID 11147691
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
(2R)-2-octadecyloxirane
CID 98043533
2-tetradecyloxirane
CID 23741
(2S)-2-pentadecyloxirane
CID 10706151

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,9R)-4-N,4-N,11-N,11-N-tetraethyl-4,11-bis(sulfanylidene)-3,5,7,10,12-pentaoxa-4λ5,11λ5-diphosphatricyclo[7.3.0.02,6]dodecane-4,11-diamine?
The IUPAC name of (1S,2R,6R,9R)-4-N,4-N,11-N,11-N-tetraethyl-4,11-bis(sulfanylidene)-3,5,7,10,12-pentaoxa-4λ5,11λ5-diphosphatricyclo[7.3.0.02,6]dodecane-4,11-diamine (CID 23268490) is (1S,2R,6R,9R)-4-N,4-N,11-N,11-N-tetraethyl-4,11-bis(sulfanylidene)-3,5,7,10,12-pentaoxa-4λ5,11λ5-diphosphatricyclo[7.3.0.02,6]dodecane-4,11-diamine.
What is the SMILES notation for (1S,2R,6R,9R)-4-N,4-N,11-N,11-N-tetraethyl-4,11-bis(sulfanylidene)-3,5,7,10,12-pentaoxa-4λ5,11λ5-diphosphatricyclo[7.3.0.02,6]dodecane-4,11-diamine?
The canonical SMILES for (1S,2R,6R,9R)-4-N,4-N,11-N,11-N-tetraethyl-4,11-bis(sulfanylidene)-3,5,7,10,12-pentaoxa-4λ5,11λ5-diphosphatricyclo[7.3.0.02,6]dodecane-4,11-diamine is CCN(CC)P1(=S)O[C@H]2OC[C@H]3OP(=S)(N(CC)CC)O[C@@H]3[C@H]2O1.
What is the InChIKey of (1S,2R,6R,9R)-4-N,4-N,11-N,11-N-tetraethyl-4,11-bis(sulfanylidene)-3,5,7,10,12-pentaoxa-4λ5,11λ5-diphosphatricyclo[7.3.0.02,6]dodecane-4,11-diamine?
The InChIKey is RNKGZOFTPIEIAY-FZELBTFFSA-N. The full InChI is InChI=1S/C13H26N2O5P2S2/c1-5-14(6-2)21(23)17-10-9-16-13-12(11(10)18-21)19-22(24,20-13)15(7-3)8-4/h10-13H,5-9H2,1-4H3/t10-,11+,12-,13-,21?,22?/m1/s1.
What are the key properties of (1S,2R,6R,9R)-4-N,4-N,11-N,11-N-tetraethyl-4,11-bis(sulfanylidene)-3,5,7,10,12-pentaoxa-4λ5,11λ5-diphosphatricyclo[7.3.0.02,6]dodecane-4,11-diamine?
(1S,2R,6R,9R)-4-N,4-N,11-N,11-N-tetraethyl-4,11-bis(sulfanylidene)-3,5,7,10,12-pentaoxa-4λ5,11λ5-diphosphatricyclo[7.3.0.02,6]dodecane-4,11-diamine has a molecular weight of 416.44 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,9R)-4-N,4-N,11-N,11-N-tetraethyl-4,11-bis(sulfanylidene)-3,5,7,10,12-pentaoxa-4λ5,11λ5-diphosphatricyclo[7.3.0.02,6]dodecane-4,11-diamine is sourced from PubChem (CID 23268490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).