2-N-[17-[[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-4-N-benzyl-1,3,5-triazine-2,4,6-triamine

C60H68N12O4 — CID 100968869

About 2-N-[17-[[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-4-N-benzyl-1,3,5-triazine-2,4,6-triamine

2-N-[17-[[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-4-N-benzyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 100968869) has the molecular formula C60H68N12O4 and a molecular weight of 1021.28 g/mol. Its IUPAC name is 2-N-[17-[[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-4-N-benzyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N-[17-[[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-4-N-benzyl-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 100968869
• Molecular Formula: C60H68N12O4
• Molecular Weight: 1021.28 g/mol
• Exact Mass: 1020.55
• IUPAC Name: 2-N-[17-[[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-4-N-benzyl-1,3,5-triazine-2,4,6-triamine
• SMILES: CCCOc1c2cccc1Cc1cc(Nc3nc(N)nc(NCc4ccccc4)n3)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(Nc3nc(N)nc(NCc4ccccc4)n3)cc(c1OCCC)C2
• InChI: InChI=1S/C60H68N12O4/c1-5-25-73-51-41-21-15-22-42(51)30-46-34-50(66-60-70-56(62)68-58(72-60)64-38-40-19-13-10-14-20-40)36-48(54(46)76-28-8-4)32-44-24-16-23-43(52(44)74-26-6-2)31-47-35-49(33-45(29-41)53(47)75-27-7-3)65-59-69-55(61)67-57(71-59)63-37-39-17-11-9-12-18-39/h9-24,33-36H,5-8,25-32,37-38H2,1-4H3,(H4,61,63,65,67,69,71)(H4,62,64,66,68,70,72)
• InChIKey: VHUVQKBOJZCAAS-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 214.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1021.28
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-N-[17-[[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-4-N-benzyl-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N-[17-[[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-4-N-benzyl-1,3,5-triazine-2,4,6-triamine (CID 100968869) is 2-N-[17-[[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-4-N-benzyl-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 2-N-[17-[[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-4-N-benzyl-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 2-N-[17-[[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-4-N-benzyl-1,3,5-triazine-2,4,6-triamine is CCCOc1c2cccc1Cc1cc(Nc3nc(N)nc(NCc4ccccc4)n3)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(Nc3nc(N)nc(NCc4ccccc4)n3)cc(c1OCCC)C2.

What is the InChIKey of 2-N-[17-[[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-4-N-benzyl-1,3,5-triazine-2,4,6-triamine?

The InChIKey is VHUVQKBOJZCAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H68N12O4/c1-5-25-73-51-41-21-15-22-42(51)30-46-34-50(66-60-70-56(62)68-58(72-60)64-38-40-19-13-10-14-20-40)36-48(54(46)76-28-8-4)32-44-24-16-23-43(52(44)74-26-6-2)31-47-35-49(33-45(29-41)53(47)75-27-7-3)65-59-69-55(61)67-57(71-59)63-37-39-17-11-9-12-18-39/h9-24,33-36H,5-8,25-32,37-38H2,1-4H3,(H4,61,63,65,67,69,71)(H4,62,64,66,68,70,72).

What are the key properties of 2-N-[17-[[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-4-N-benzyl-1,3,5-triazine-2,4,6-triamine?

2-N-[17-[[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-4-N-benzyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 1021.28 g/mol, XLogP of 11.76, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[17-[[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-4-N-benzyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 100968869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).