4-[[26,27,28-tris(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]butan-1-amine

C60H92N4O4 — CID 10350863

IUPAC4-[[26,27,28-tris(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]butan-1-amine
SMILESCC(C)(C)c1cc2c(OCCCCN)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCCN)Cc1cc(C(C)(C)C)cc(c1OCCCCN)Cc1cc(C(C)(C)C)cc(c1OCCCCN)C2
InChIInChI=1S/C60H92N4O4/c1-57(2,3)49-33-41-29-43-35-50(58(4,5)6)37-45(54(43)66-26-18-14-22-62)31-47-39-52(60(10,11)12)40-48(56(47)68-28-20-16-24-64)32-46-38-51(59(7,8)9)36-44(55(46)67-27-19-15-23-63)30-42(34-49)53(41)65-25-17-13-21-61/h33-40H,13-32,61-64H2,1-12H3
InChIKeyCIAWVXZMGWBOHF-UHFFFAOYSA-N
MW933.42 g/mol
LogP12.02
Rot. Bonds20

About 4-[[26,27,28-tris(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]butan-1-amine

4-[[26,27,28-tris(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]butan-1-amine (PubChem CID 10350863) has the molecular formula C60H92N4O4 and a molecular weight of 933.42 g/mol. Its IUPAC name is 4-[[26,27,28-tris(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]butan-1-amine.

Molecular Properties

Compound Name4-[[26,27,28-tris(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]butan-1-amine
PubChem CID10350863
Molecular FormulaC60H92N4O4
Molecular Weight933.42 g/mol
Exact Mass932.71
IUPAC Name4-[[26,27,28-tris(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]butan-1-amine
SMILESCC(C)(C)c1cc2c(OCCCCN)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCCN)Cc1cc(C(C)(C)C)cc(c1OCCCCN)Cc1cc(C(C)(C)C)cc(c1OCCCCN)C2
InChIInChI=1S/C60H92N4O4/c1-57(2,3)49-33-41-29-43-35-50(58(4,5)6)37-45(54(43)66-26-18-14-22-62)31-47-39-52(60(10,11)12)40-48(56(47)68-28-20-16-24-64)32-46-38-51(59(7,8)9)36-44(55(46)67-27-19-15-23-63)30-42(34-49)53(41)65-25-17-13-21-61/h33-40H,13-32,61-64H2,1-12H3
InChIKeyCIAWVXZMGWBOHF-UHFFFAOYSA-N
XLogP12.02
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.42
LogP ≤ 512.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[26,27,28-tris(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]butan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[26,27,28-tris(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]butan-1-amine?
The IUPAC name of 4-[[26,27,28-tris(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]butan-1-amine (CID 10350863) is 4-[[26,27,28-tris(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]butan-1-amine.
What is the SMILES notation for 4-[[26,27,28-tris(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]butan-1-amine?
The canonical SMILES for 4-[[26,27,28-tris(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]butan-1-amine is CC(C)(C)c1cc2c(OCCCCN)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCCN)Cc1cc(C(C)(C)C)cc(c1OCCCCN)Cc1cc(C(C)(C)C)cc(c1OCCCCN)C2.
What is the InChIKey of 4-[[26,27,28-tris(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]butan-1-amine?
The InChIKey is CIAWVXZMGWBOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H92N4O4/c1-57(2,3)49-33-41-29-43-35-50(58(4,5)6)37-45(54(43)66-26-18-14-22-62)31-47-39-52(60(10,11)12)40-48(56(47)68-28-20-16-24-64)32-46-38-51(59(7,8)9)36-44(55(46)67-27-19-15-23-63)30-42(34-49)53(41)65-25-17-13-21-61/h33-40H,13-32,61-64H2,1-12H3.
What are the key properties of 4-[[26,27,28-tris(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]butan-1-amine?
4-[[26,27,28-tris(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]butan-1-amine has a molecular weight of 933.42 g/mol, XLogP of 12.02, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[26,27,28-tris(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]butan-1-amine is sourced from PubChem (CID 10350863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).