N,N-diethyl-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(diethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethanamine

C68H108N4O4 — CID 15791506

About N,N-diethyl-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(diethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethanamine

N,N-diethyl-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(diethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethanamine (PubChem CID 15791506) has the molecular formula C68H108N4O4 and a molecular weight of 1045.64 g/mol. Its IUPAC name is N,N-diethyl-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(diethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethanamine.

Molecular Properties

• Compound Name: N,N-diethyl-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(diethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethanamine
• PubChem CID: 15791506
• Molecular Formula: C68H108N4O4
• Molecular Weight: 1045.64 g/mol
• Exact Mass: 1044.84
• IUPAC Name: N,N-diethyl-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(diethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethanamine
• SMILES: CCN(CC)CCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCN(CC)CC)Cc1cc(C(C)(C)C)cc(c1OCCN(CC)CC)Cc1cc(C(C)(C)C)cc(c1OCCN(CC)CC)C2
• InChI: InChI=1S/C68H108N4O4/c1-21-69(22-2)29-33-73-61-49-37-51-43-58(66(12,13)14)45-53(62(51)74-34-30-70(23-3)24-4)39-55-47-60(68(18,19)20)48-56(64(55)76-36-32-72(27-7)28-8)40-54-46-59(67(15,16)17)44-52(63(54)75-35-31-71(25-5)26-6)38-50(61)42-57(41-49)65(9,10)11/h41-48H,21-40H2,1-20H3
• InChIKey: ICUZBIKNULAFMU-UHFFFAOYSA-N
• XLogP: 14.44
• TPSA: 49.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.64
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(diethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethanamine?

The IUPAC name of N,N-diethyl-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(diethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethanamine (CID 15791506) is N,N-diethyl-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(diethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethanamine.

What is the SMILES notation for N,N-diethyl-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(diethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethanamine?

The canonical SMILES for N,N-diethyl-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(diethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethanamine is CCN(CC)CCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCN(CC)CC)Cc1cc(C(C)(C)C)cc(c1OCCN(CC)CC)Cc1cc(C(C)(C)C)cc(c1OCCN(CC)CC)C2.

What is the InChIKey of N,N-diethyl-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(diethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethanamine?

The InChIKey is ICUZBIKNULAFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H108N4O4/c1-21-69(22-2)29-33-73-61-49-37-51-43-58(66(12,13)14)45-53(62(51)74-34-30-70(23-3)24-4)39-55-47-60(68(18,19)20)48-56(64(55)76-36-32-72(27-7)28-8)40-54-46-59(67(15,16)17)44-52(63(54)75-35-31-71(25-5)26-6)38-50(61)42-57(41-49)65(9,10)11/h41-48H,21-40H2,1-20H3.

What are the key properties of N,N-diethyl-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(diethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethanamine?

N,N-diethyl-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(diethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethanamine has a molecular weight of 1045.64 g/mol, XLogP of 14.44, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(diethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethanamine is sourced from PubChem (CID 15791506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).