N-butyl-N-[[17-(3,5-dimethylphenyl)-11-methoxy-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]butan-1-amine

C58H77NO5 — CID 25215124

IUPACN-butyl-N-[[17-(3,5-dimethylphenyl)-11-methoxy-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]butan-1-amine
SMILESCCCCN(CCCC)Cc1cc2c(OCCC)c(c1)Cc1cc(OC)cc(c1OCCC)Cc1cc(-c3cc(C)cc(C)c3)cc(c1OCCC)Cc1cccc(c1OCCC)C2
InChIInChI=1S/C58H77NO5/c1-10-16-21-59(22-17-11-2)40-43-30-48-32-44-19-18-20-45(55(44)61-23-12-3)33-50-34-47(46-28-41(7)27-42(8)29-46)35-51(57(50)63-25-14-5)37-53-39-54(60-9)38-52(58(53)64-26-15-6)36-49(31-43)56(48)62-24-13-4/h18-20,27-31,34-35,38-39H,10-17,21-26,32-33,36-37,40H2,1-9H3
InChIKeyGFUVYXJVLCNQRM-UHFFFAOYSA-N
MW868.26 g/mol
LogP14.21
Rot. Bonds22

About N-butyl-N-[[17-(3,5-dimethylphenyl)-11-methoxy-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]butan-1-amine

N-butyl-N-[[17-(3,5-dimethylphenyl)-11-methoxy-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]butan-1-amine (PubChem CID 25215124) has the molecular formula C58H77NO5 and a molecular weight of 868.26 g/mol. Its IUPAC name is N-butyl-N-[[17-(3,5-dimethylphenyl)-11-methoxy-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[[17-(3,5-dimethylphenyl)-11-methoxy-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]butan-1-amine
PubChem CID25215124
Molecular FormulaC58H77NO5
Molecular Weight868.26 g/mol
Exact Mass867.58
IUPAC NameN-butyl-N-[[17-(3,5-dimethylphenyl)-11-methoxy-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]butan-1-amine
SMILESCCCCN(CCCC)Cc1cc2c(OCCC)c(c1)Cc1cc(OC)cc(c1OCCC)Cc1cc(-c3cc(C)cc(C)c3)cc(c1OCCC)Cc1cccc(c1OCCC)C2
InChIInChI=1S/C58H77NO5/c1-10-16-21-59(22-17-11-2)40-43-30-48-32-44-19-18-20-45(55(44)61-23-12-3)33-50-34-47(46-28-41(7)27-42(8)29-46)35-51(57(50)63-25-14-5)37-53-39-54(60-9)38-52(58(53)64-26-15-6)36-49(31-43)56(48)62-24-13-4/h18-20,27-31,34-35,38-39H,10-17,21-26,32-33,36-37,40H2,1-9H3
InChIKeyGFUVYXJVLCNQRM-UHFFFAOYSA-N
XLogP14.21
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.26
LogP ≤ 514.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-butyl-N-[[17-(3,5-dimethylphenyl)-11-methoxy-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]butan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[[17-(3,5-dimethylphenyl)-11-methoxy-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]butan-1-amine?
The IUPAC name of N-butyl-N-[[17-(3,5-dimethylphenyl)-11-methoxy-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]butan-1-amine (CID 25215124) is N-butyl-N-[[17-(3,5-dimethylphenyl)-11-methoxy-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[[17-(3,5-dimethylphenyl)-11-methoxy-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[[17-(3,5-dimethylphenyl)-11-methoxy-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]butan-1-amine is CCCCN(CCCC)Cc1cc2c(OCCC)c(c1)Cc1cc(OC)cc(c1OCCC)Cc1cc(-c3cc(C)cc(C)c3)cc(c1OCCC)Cc1cccc(c1OCCC)C2.
What is the InChIKey of N-butyl-N-[[17-(3,5-dimethylphenyl)-11-methoxy-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]butan-1-amine?
The InChIKey is GFUVYXJVLCNQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H77NO5/c1-10-16-21-59(22-17-11-2)40-43-30-48-32-44-19-18-20-45(55(44)61-23-12-3)33-50-34-47(46-28-41(7)27-42(8)29-46)35-51(57(50)63-25-14-5)37-53-39-54(60-9)38-52(58(53)64-26-15-6)36-49(31-43)56(48)62-24-13-4/h18-20,27-31,34-35,38-39H,10-17,21-26,32-33,36-37,40H2,1-9H3.
What are the key properties of N-butyl-N-[[17-(3,5-dimethylphenyl)-11-methoxy-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]butan-1-amine?
N-butyl-N-[[17-(3,5-dimethylphenyl)-11-methoxy-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]butan-1-amine has a molecular weight of 868.26 g/mol, XLogP of 14.21, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[[17-(3,5-dimethylphenyl)-11-methoxy-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]butan-1-amine is sourced from PubChem (CID 25215124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).