3-[[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methoxyphosphinothioyl]sulfanylmethyl]-1,2-dihydro-1,2,3-benzotriazin-4-one;N-[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methylsulfanylphosphinothioyl]acetamide;(2S)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;(2R)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine

C114H172N8O27P6S8 — CID 159800711

About 3-[[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methoxyphosphinothioyl]sulfanylmethyl]-1,2-dihydro-1,2,3-benzotriazin-4-one;N-[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methylsulfanylphosphinothioyl]acetamide;(2S)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;(2R)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine

3-[[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methoxyphosphinothioyl]sulfanylmethyl]-1,2-dihydro-1,2,3-benzotriazin-4-one;N-[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methylsulfanylphosphinothioyl]acetamide;(2S)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;(2R)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 159800711) has the molecular formula C114H172N8O27P6S8 and a molecular weight of 2529.04 g/mol. Its IUPAC name is 3-[[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methoxyphosphinothioyl]sulfanylmethyl]-1,2-dihydro-1,2,3-benzotriazin-4-one;N-[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methylsulfanylphosphinothioyl]acetamide;(2S)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;(2R)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methoxyphosphinothioyl]sulfanylmethyl]-1,2-dihydro-1,2,3-benzotriazin-4-one;N-[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methylsulfanylphosphinothioyl]acetamide;(2S)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;(2R)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
• PubChem CID: 159800711
• Molecular Formula: C114H172N8O27P6S8
• Molecular Weight: 2529.04 g/mol
• Exact Mass: 2526.85
• IUPAC Name: 3-[[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methoxyphosphinothioyl]sulfanylmethyl]-1,2-dihydro-1,2,3-benzotriazin-4-one;N-[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methylsulfanylphosphinothioyl]acetamide;(2S)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;(2R)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
• SMILES: CCCOP(=S)(OCCC)OP(=S)(OCCC)OCO[C@@H](COc1ccccc1CCc1cccc(OC)c1)CN(C)C.CCCOP(=S)(OCCC)OP(=S)(OCCC)OCO[C@H](COc1ccccc1CCc1cccc(OC)c1)CN(C)C.COc1cccc(CCc2ccccc2OCC(CN(C)C)OCOP(=S)(NC(C)=O)SC)c1.COc1cccc(CCc2ccccc2OCC(CN(C)C)OCOP(=S)(OC)SCN2NNc3ccccc3C2=O)c1
• InChI: InChI=1S/C30H39N4O6PS2.2C30H49NO8P2S2.C24H35N2O5PS2/c1-33(2)19-26(20-38-29-15-8-5-11-24(29)17-16-23-10-9-12-25(18-23)36-3)39-22-40-41(42,37-4)43-21-34-30(35)27-13-6-7-14-28(27)31-32-34;2*1-7-19-35-40(42,36-20-8-2)39-41(43,37-21-9-3)38-25-34-29(23-31(4)5)24-33-30-16-11-10-14-27(30)18-17-26-13-12-15-28(22-26)32-6;1-19(27)25-32(33,34-5)31-18-30-23(16-26(2)3)17-29-24-12-7-6-10-21(24)14-13-20-9-8-11-22(15-20)28-4/h5-15,18,26,31-32H,16-17,19-22H2,1-4H3;2*10-16,22,29H,7-9,17-21,23-25H2,1-6H3;6-12,15,23H,13-14,16-18H2,1-5H3,(H,25,27,33)/t;2*29-,41?;/m.10./s1
• InChIKey: NJTDLSUTVXRRPJ-FDSMIMNFSA-N
• XLogP: 24.88
• TPSA: 317.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 41
• Rotatable Bonds: 80
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2529.04
LogP ≤ 5	24.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methoxyphosphinothioyl]sulfanylmethyl]-1,2-dihydro-1,2,3-benzotriazin-4-one;N-[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methylsulfanylphosphinothioyl]acetamide;(2S)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;(2R)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine?

The IUPAC name of 3-[[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methoxyphosphinothioyl]sulfanylmethyl]-1,2-dihydro-1,2,3-benzotriazin-4-one;N-[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methylsulfanylphosphinothioyl]acetamide;(2S)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;(2R)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine (CID 159800711) is 3-[[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methoxyphosphinothioyl]sulfanylmethyl]-1,2-dihydro-1,2,3-benzotriazin-4-one;N-[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methylsulfanylphosphinothioyl]acetamide;(2S)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;(2R)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine.

What is the SMILES notation for 3-[[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methoxyphosphinothioyl]sulfanylmethyl]-1,2-dihydro-1,2,3-benzotriazin-4-one;N-[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methylsulfanylphosphinothioyl]acetamide;(2S)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;(2R)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine?

The canonical SMILES for 3-[[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methoxyphosphinothioyl]sulfanylmethyl]-1,2-dihydro-1,2,3-benzotriazin-4-one;N-[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methylsulfanylphosphinothioyl]acetamide;(2S)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;(2R)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine is CCCOP(=S)(OCCC)OP(=S)(OCCC)OCO[C@@H](COc1ccccc1CCc1cccc(OC)c1)CN(C)C.CCCOP(=S)(OCCC)OP(=S)(OCCC)OCO[C@H](COc1ccccc1CCc1cccc(OC)c1)CN(C)C.COc1cccc(CCc2ccccc2OCC(CN(C)C)OCOP(=S)(NC(C)=O)SC)c1.COc1cccc(CCc2ccccc2OCC(CN(C)C)OCOP(=S)(OC)SCN2NNc3ccccc3C2=O)c1.

What is the InChIKey of 3-[[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methoxyphosphinothioyl]sulfanylmethyl]-1,2-dihydro-1,2,3-benzotriazin-4-one;N-[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methylsulfanylphosphinothioyl]acetamide;(2S)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;(2R)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine?

The InChIKey is NJTDLSUTVXRRPJ-FDSMIMNFSA-N. The full InChI is InChI=1S/C30H39N4O6PS2.2C30H49NO8P2S2.C24H35N2O5PS2/c1-33(2)19-26(20-38-29-15-8-5-11-24(29)17-16-23-10-9-12-25(18-23)36-3)39-22-40-41(42,37-4)43-21-34-30(35)27-13-6-7-14-28(27)31-32-34;2*1-7-19-35-40(42,36-20-8-2)39-41(43,37-21-9-3)38-25-34-29(23-31(4)5)24-33-30-16-11-10-14-27(30)18-17-26-13-12-15-28(22-26)32-6;1-19(27)25-32(33,34-5)31-18-30-23(16-26(2)3)17-29-24-12-7-6-10-21(24)14-13-20-9-8-11-22(15-20)28-4/h5-15,18,26,31-32H,16-17,19-22H2,1-4H3;2*10-16,22,29H,7-9,17-21,23-25H2,1-6H3;6-12,15,23H,13-14,16-18H2,1-5H3,(H,25,27,33)/t;2*29-,41?;/m.10./s1.

What are the key properties of 3-[[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methoxyphosphinothioyl]sulfanylmethyl]-1,2-dihydro-1,2,3-benzotriazin-4-one;N-[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methylsulfanylphosphinothioyl]acetamide;(2S)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;(2R)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine?

3-[[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methoxyphosphinothioyl]sulfanylmethyl]-1,2-dihydro-1,2,3-benzotriazin-4-one;N-[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methylsulfanylphosphinothioyl]acetamide;(2S)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;(2R)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 2529.04 g/mol, XLogP of 24.88, 80 rotatable bonds, 3 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methoxyphosphinothioyl]sulfanylmethyl]-1,2-dihydro-1,2,3-benzotriazin-4-one;N-[[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxymethoxy-methylsulfanylphosphinothioyl]acetamide;(2S)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;(2R)-2-[[dipropoxyphosphinothioyloxy(propoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 159800711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).