butan-1-ol;3-[tert-butyl(dimethyl)silyl]oxypropanoic acid;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]butan-1-one;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-3-hydroxypropan-1-one;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;propane-1,3-diol

C74H120N12O12S3Si — CID 158881335

About butan-1-ol;3-[tert-butyl(dimethyl)silyl]oxypropanoic acid;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]butan-1-one;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-3-hydroxypropan-1-one;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;propane-1,3-diol

butan-1-ol;3-[tert-butyl(dimethyl)silyl]oxypropanoic acid;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]butan-1-one;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-3-hydroxypropan-1-one;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;propane-1,3-diol (PubChem CID 158881335) has the molecular formula C74H120N12O12S3Si and a molecular weight of 1494.13 g/mol. Its IUPAC name is butan-1-ol;3-[tert-butyl(dimethyl)silyl]oxypropanoic acid;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]butan-1-one;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-3-hydroxypropan-1-one;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;propane-1,3-diol.

Molecular Properties

• Compound Name: butan-1-ol;3-[tert-butyl(dimethyl)silyl]oxypropanoic acid;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]butan-1-one;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-3-hydroxypropan-1-one;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;propane-1,3-diol
• PubChem CID: 158881335
• Molecular Formula: C74H120N12O12S3Si
• Molecular Weight: 1494.13 g/mol
• Exact Mass: 1492.81
• IUPAC Name: butan-1-ol;3-[tert-butyl(dimethyl)silyl]oxypropanoic acid;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]butan-1-one;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-3-hydroxypropan-1-one;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;propane-1,3-diol
• SMILES: CC(C)(C)[Si](C)(C)OCCC(=O)O.CCCC(=O)N1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c2C1.CCCCO.CN(C)C1CCC(Oc2ncnc3sc4c(c23)CN(C(=O)CCO)CC4)CC1.CN(C)C1CCC(Oc2ncnc3sc4c(c23)CNCC4)CC1.OCCCO
• InChI: InChI=1S/C21H30N4O2S.C20H28N4O3S.C17H24N4OS.C9H20O3Si.C4H10O.C3H8O2/c1-4-5-18(26)25-11-10-17-16(12-25)19-20(22-13-23-21(19)28-17)27-15-8-6-14(7-9-15)24(2)3;1-23(2)13-3-5-14(6-4-13)27-19-18-15-11-24(17(26)8-10-25)9-7-16(15)28-20(18)22-12-21-19;1-21(2)11-3-5-12(6-4-11)22-16-15-13-9-18-8-7-14(13)23-17(15)20-10-19-16;1-9(2,3)13(4,5)12-7-6-8(10)11;1-2-3-4-5;4-2-1-3-5/h13-15H,4-12H2,1-3H3;12-14,25H,3-11H2,1-2H3;10-12,18H,3-9H2,1-2H3;6-7H2,1-5H3,(H,10,11);5H,2-4H2,1H3;4-5H,1-3H2
• InChIKey: JDBDAWYVNKOJBH-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 294.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1494.13
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;3-[tert-butyl(dimethyl)silyl]oxypropanoic acid;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]butan-1-one;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-3-hydroxypropan-1-one;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;propane-1,3-diol?

The IUPAC name of butan-1-ol;3-[tert-butyl(dimethyl)silyl]oxypropanoic acid;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]butan-1-one;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-3-hydroxypropan-1-one;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;propane-1,3-diol (CID 158881335) is butan-1-ol;3-[tert-butyl(dimethyl)silyl]oxypropanoic acid;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]butan-1-one;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-3-hydroxypropan-1-one;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;propane-1,3-diol.

What is the SMILES notation for butan-1-ol;3-[tert-butyl(dimethyl)silyl]oxypropanoic acid;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]butan-1-one;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-3-hydroxypropan-1-one;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;propane-1,3-diol?

The canonical SMILES for butan-1-ol;3-[tert-butyl(dimethyl)silyl]oxypropanoic acid;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]butan-1-one;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-3-hydroxypropan-1-one;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;propane-1,3-diol is CC(C)(C)[Si](C)(C)OCCC(=O)O.CCCC(=O)N1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c2C1.CCCCO.CN(C)C1CCC(Oc2ncnc3sc4c(c23)CN(C(=O)CCO)CC4)CC1.CN(C)C1CCC(Oc2ncnc3sc4c(c23)CNCC4)CC1.OCCCO.

What is the InChIKey of butan-1-ol;3-[tert-butyl(dimethyl)silyl]oxypropanoic acid;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]butan-1-one;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-3-hydroxypropan-1-one;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;propane-1,3-diol?

The InChIKey is JDBDAWYVNKOJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S.C20H28N4O3S.C17H24N4OS.C9H20O3Si.C4H10O.C3H8O2/c1-4-5-18(26)25-11-10-17-16(12-25)19-20(22-13-23-21(19)28-17)27-15-8-6-14(7-9-15)24(2)3;1-23(2)13-3-5-14(6-4-13)27-19-18-15-11-24(17(26)8-10-25)9-7-16(15)28-20(18)22-12-21-19;1-21(2)11-3-5-12(6-4-11)22-16-15-13-9-18-8-7-14(13)23-17(15)20-10-19-16;1-9(2,3)13(4,5)12-7-6-8(10)11;1-2-3-4-5;4-2-1-3-5/h13-15H,4-12H2,1-3H3;12-14,25H,3-11H2,1-2H3;10-12,18H,3-9H2,1-2H3;6-7H2,1-5H3,(H,10,11);5H,2-4H2,1H3;4-5H,1-3H2.

What are the key properties of butan-1-ol;3-[tert-butyl(dimethyl)silyl]oxypropanoic acid;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]butan-1-one;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-3-hydroxypropan-1-one;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;propane-1,3-diol?

butan-1-ol;3-[tert-butyl(dimethyl)silyl]oxypropanoic acid;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]butan-1-one;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-3-hydroxypropan-1-one;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;propane-1,3-diol has a molecular weight of 1494.13 g/mol, XLogP of 11.05, 21 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for butan-1-ol;3-[tert-butyl(dimethyl)silyl]oxypropanoic acid;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]butan-1-one;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-3-hydroxypropan-1-one;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;propane-1,3-diol is sourced from PubChem (CID 158881335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).