1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol;methane

C199H408N12O15 — CID 158596842

About 1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol;methane

1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol;methane (PubChem CID 158596842) has the molecular formula C199H408N12O15 and a molecular weight of 3209.52 g/mol. Its IUPAC name is 1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol;methane.

Molecular Properties

• Compound Name: 1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol;methane
• PubChem CID: 158596842
• Molecular Formula: C199H408N12O15
• Molecular Weight: 3209.52 g/mol
• Exact Mass: 3207.15
• IUPAC Name: 1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol;methane
• SMILES: C.C=C/C=C/C=C/C=C/C=C/C(C)C(O)CN(CCN(CCN(CC(O)CC)CC(O)C(C)CCCCCCCCCC)CCN(CC(O)C(C)CCCCCCCCCC)CC(O)C(C)CCCCCCCCCC)CC(O)C(C)CCCCCCCCCC.CCCCCCCCCCC(C)C(O)CNCCN(CCN(CC(O)CC)CC(O)C(C)CCCCCCCCCC)CCN(CC(O)C(C)CCCCCCCCCC)CC(O)C(C)CCCCCCCCCC.CCCCCCCCCCC(C)C(O)CNCCN(CCNCC(O)CC)CCN(CC(O)C(C)CCCCCCCCCC)CC(O)C(C)CCCCCCCCCC
• InChI: InChI=1S/C80H156N4O6.C66H138N4O5.C52H110N4O4.CH4/c1-12-18-23-28-33-38-43-48-53-70(7)76(86)65-82(64-75(85)17-6)61-58-81(59-62-83(66-77(87)71(8)54-49-44-39-34-29-24-19-13-2)67-78(88)72(9)55-50-45-40-35-30-25-20-14-3)60-63-84(68-79(89)73(10)56-51-46-41-36-31-26-21-15-4)69-80(90)74(11)57-52-47-42-37-32-27-22-16-5;1-10-15-19-23-27-31-35-39-43-58(6)63(72)53-67-47-48-68(49-51-69(54-62(71)14-5)55-64(73)59(7)44-40-36-32-28-24-20-16-11-2)50-52-70(56-65(74)60(8)45-41-37-33-29-25-21-17-12-3)57-66(75)61(9)46-42-38-34-30-26-22-18-13-4;1-8-12-15-18-21-24-27-30-33-46(5)50(58)43-54-37-39-55(38-36-53-42-49(57)11-4)40-41-56(44-51(59)47(6)34-31-28-25-22-19-16-13-9-2)45-52(60)48(7)35-32-29-26-23-20-17-14-10-3;/h13,19,24,29,34,39,44,49,54,70-80,85-90H,2,12,14-18,20-23,25-28,30-33,35-38,40-43,45-48,50-53,55-69H2,1,3-11H3;58-67,71-75H,10-57H2,1-9H3;46-54,57-60H,8-45H2,1-7H3;1H4/b24-19+,34-29+,44-39+,54-49+
• InChIKey: HVDHJBPXUGYWIG-AWMBDTGMSA-N
• XLogP: 45.61
• TPSA: 368.70 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 27
• Rotatable Bonds: 176
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3209.52
LogP ≤ 5	45.61
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol;methane?

The IUPAC name of 1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol;methane (CID 158596842) is 1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol;methane.

What is the SMILES notation for 1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol;methane?

The canonical SMILES for 1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol;methane is C.C=C/C=C/C=C/C=C/C=C/C(C)C(O)CN(CCN(CCN(CC(O)CC)CC(O)C(C)CCCCCCCCCC)CCN(CC(O)C(C)CCCCCCCCCC)CC(O)C(C)CCCCCCCCCC)CC(O)C(C)CCCCCCCCCC.CCCCCCCCCCC(C)C(O)CNCCN(CCN(CC(O)CC)CC(O)C(C)CCCCCCCCCC)CCN(CC(O)C(C)CCCCCCCCCC)CC(O)C(C)CCCCCCCCCC.CCCCCCCCCCC(C)C(O)CNCCN(CCNCC(O)CC)CCN(CC(O)C(C)CCCCCCCCCC)CC(O)C(C)CCCCCCCCCC.

What is the InChIKey of 1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol;methane?

The InChIKey is HVDHJBPXUGYWIG-AWMBDTGMSA-N. The full InChI is InChI=1S/C80H156N4O6.C66H138N4O5.C52H110N4O4.CH4/c1-12-18-23-28-33-38-43-48-53-70(7)76(86)65-82(64-75(85)17-6)61-58-81(59-62-83(66-77(87)71(8)54-49-44-39-34-29-24-19-13-2)67-78(88)72(9)55-50-45-40-35-30-25-20-14-3)60-63-84(68-79(89)73(10)56-51-46-41-36-31-26-21-15-4)69-80(90)74(11)57-52-47-42-37-32-27-22-16-5;1-10-15-19-23-27-31-35-39-43-58(6)63(72)53-67-47-48-68(49-51-69(54-62(71)14-5)55-64(73)59(7)44-40-36-32-28-24-20-16-11-2)50-52-70(56-65(74)60(8)45-41-37-33-29-25-21-17-12-3)57-66(75)61(9)46-42-38-34-30-26-22-18-13-4;1-8-12-15-18-21-24-27-30-33-46(5)50(58)43-54-37-39-55(38-36-53-42-49(57)11-4)40-41-56(44-51(59)47(6)34-31-28-25-22-19-16-13-9-2)45-52(60)48(7)35-32-29-26-23-20-17-14-10-3;/h13,19,24,29,34,39,44,49,54,70-80,85-90H,2,12,14-18,20-23,25-28,30-33,35-38,40-43,45-48,50-53,55-69H2,1,3-11H3;58-67,71-75H,10-57H2,1-9H3;46-54,57-60H,8-45H2,1-7H3;1H4/b24-19+,34-29+,44-39+,54-49+;;;.

What are the key properties of 1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol;methane?

1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol;methane has a molecular weight of 3209.52 g/mol, XLogP of 45.61, 176 rotatable bonds, 18 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol;methane is sourced from PubChem (CID 158596842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).