N,18-dimethyl-4-(2-trimethylsilylethoxymethyl)-10,17,20-trioxa-4,6,8,14,23-pentazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-7-amine

C31H36N6O4Si — CID 174071063

About N,18-dimethyl-4-(2-trimethylsilylethoxymethyl)-10,17,20-trioxa-4,6,8,14,23-pentazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-7-amine

N,18-dimethyl-4-(2-trimethylsilylethoxymethyl)-10,17,20-trioxa-4,6,8,14,23-pentazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-7-amine (PubChem CID 174071063) has the molecular formula C31H36N6O4Si and a molecular weight of 584.75 g/mol. Its IUPAC name is N,18-dimethyl-4-(2-trimethylsilylethoxymethyl)-10,17,20-trioxa-4,6,8,14,23-pentazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-7-amine.

Molecular Properties

• Compound Name: N,18-dimethyl-4-(2-trimethylsilylethoxymethyl)-10,17,20-trioxa-4,6,8,14,23-pentazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-7-amine
• PubChem CID: 174071063
• Molecular Formula: C31H36N6O4Si
• Molecular Weight: 584.75 g/mol
• Exact Mass: 584.26
• IUPAC Name: N,18-dimethyl-4-(2-trimethylsilylethoxymethyl)-10,17,20-trioxa-4,6,8,14,23-pentazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-7-amine
• SMILES: CNc1nc2c3c(cn(COCC[Si](C)(C)C)c3n1)-c1ccc3ncc(cc3c1)OCC(C)Oc1cncc(c1)CO2
• InChI: InChI=1S/C31H36N6O4Si/c1-20-17-39-24-12-23-11-22(6-7-27(23)34-15-24)26-16-37(19-38-8-9-42(3,4)5)29-28(26)30(36-31(32-2)35-29)40-18-21-10-25(41-20)14-33-13-21/h6-7,10-16,20H,8-9,17-19H2,1-5H3,(H,32,35,36)
• InChIKey: QNABAABMOGOVEF-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 105.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.75
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,18-dimethyl-4-(2-trimethylsilylethoxymethyl)-10,17,20-trioxa-4,6,8,14,23-pentazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-7-amine?

The IUPAC name of N,18-dimethyl-4-(2-trimethylsilylethoxymethyl)-10,17,20-trioxa-4,6,8,14,23-pentazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-7-amine (CID 174071063) is N,18-dimethyl-4-(2-trimethylsilylethoxymethyl)-10,17,20-trioxa-4,6,8,14,23-pentazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-7-amine.

What is the SMILES notation for N,18-dimethyl-4-(2-trimethylsilylethoxymethyl)-10,17,20-trioxa-4,6,8,14,23-pentazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-7-amine?

The canonical SMILES for N,18-dimethyl-4-(2-trimethylsilylethoxymethyl)-10,17,20-trioxa-4,6,8,14,23-pentazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-7-amine is CNc1nc2c3c(cn(COCC[Si](C)(C)C)c3n1)-c1ccc3ncc(cc3c1)OCC(C)Oc1cncc(c1)CO2.

What is the InChIKey of N,18-dimethyl-4-(2-trimethylsilylethoxymethyl)-10,17,20-trioxa-4,6,8,14,23-pentazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-7-amine?

The InChIKey is QNABAABMOGOVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O4Si/c1-20-17-39-24-12-23-11-22(6-7-27(23)34-15-24)26-16-37(19-38-8-9-42(3,4)5)29-28(26)30(36-31(32-2)35-29)40-18-21-10-25(41-20)14-33-13-21/h6-7,10-16,20H,8-9,17-19H2,1-5H3,(H,32,35,36).

What are the key properties of N,18-dimethyl-4-(2-trimethylsilylethoxymethyl)-10,17,20-trioxa-4,6,8,14,23-pentazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-7-amine?

N,18-dimethyl-4-(2-trimethylsilylethoxymethyl)-10,17,20-trioxa-4,6,8,14,23-pentazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-7-amine has a molecular weight of 584.75 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,18-dimethyl-4-(2-trimethylsilylethoxymethyl)-10,17,20-trioxa-4,6,8,14,23-pentazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-7-amine is sourced from PubChem (CID 174071063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).