6,9,18-tris(2-aminoethyl)-3,12-bis(1-hydroxyethyl)-21-(methylamino)-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone

C31H59N11O9 — CID 59787254

About 6,9,18-tris(2-aminoethyl)-3,12-bis(1-hydroxyethyl)-21-(methylamino)-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone

6,9,18-tris(2-aminoethyl)-3,12-bis(1-hydroxyethyl)-21-(methylamino)-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone (PubChem CID 59787254) has the molecular formula C31H59N11O9 and a molecular weight of 729.88 g/mol. Its IUPAC name is 6,9,18-tris(2-aminoethyl)-3,12-bis(1-hydroxyethyl)-21-(methylamino)-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

• Compound Name: 6,9,18-tris(2-aminoethyl)-3,12-bis(1-hydroxyethyl)-21-(methylamino)-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
• PubChem CID: 59787254
• Molecular Formula: C31H59N11O9
• Molecular Weight: 729.88 g/mol
• Exact Mass: 729.45
• IUPAC Name: 6,9,18-tris(2-aminoethyl)-3,12-bis(1-hydroxyethyl)-21-(methylamino)-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
• SMILES: CNC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O
• InChI: InChI=1S/C31H59N11O9/c1-15(2)14-22-29(49)42-24(17(4)44)31(51)39-20(7-11-33)26(46)38-21(8-12-34)28(48)41-23(16(3)43)30(50)36-13-9-18(35-5)25(45)37-19(6-10-32)27(47)40-22/h15-24,35,43-44H,6-14,32-34H2,1-5H3,(H,36,50)(H,37,45)(H,38,46)(H,39,51)(H,40,47)(H,41,48)(H,42,49)
• InChIKey: GMKPFHVZXBGRPL-UHFFFAOYSA-N
• XLogP: -6.14
• TPSA: 334.25 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.88
LogP ≤ 5	-6.14
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6,9,18-tris(2-aminoethyl)-3,12-bis(1-hydroxyethyl)-21-(methylamino)-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone?

The IUPAC name of 6,9,18-tris(2-aminoethyl)-3,12-bis(1-hydroxyethyl)-21-(methylamino)-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone (CID 59787254) is 6,9,18-tris(2-aminoethyl)-3,12-bis(1-hydroxyethyl)-21-(methylamino)-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone.

What is the SMILES notation for 6,9,18-tris(2-aminoethyl)-3,12-bis(1-hydroxyethyl)-21-(methylamino)-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone?

The canonical SMILES for 6,9,18-tris(2-aminoethyl)-3,12-bis(1-hydroxyethyl)-21-(methylamino)-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone is CNC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O.

What is the InChIKey of 6,9,18-tris(2-aminoethyl)-3,12-bis(1-hydroxyethyl)-21-(methylamino)-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone?

The InChIKey is GMKPFHVZXBGRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59N11O9/c1-15(2)14-22-29(49)42-24(17(4)44)31(51)39-20(7-11-33)26(46)38-21(8-12-34)28(48)41-23(16(3)43)30(50)36-13-9-18(35-5)25(45)37-19(6-10-32)27(47)40-22/h15-24,35,43-44H,6-14,32-34H2,1-5H3,(H,36,50)(H,37,45)(H,38,46)(H,39,51)(H,40,47)(H,41,48)(H,42,49).

What are the key properties of 6,9,18-tris(2-aminoethyl)-3,12-bis(1-hydroxyethyl)-21-(methylamino)-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone?

6,9,18-tris(2-aminoethyl)-3,12-bis(1-hydroxyethyl)-21-(methylamino)-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone has a molecular weight of 729.88 g/mol, XLogP of -6.14, 11 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6,9,18-tris(2-aminoethyl)-3,12-bis(1-hydroxyethyl)-21-(methylamino)-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 59787254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).