3-[2-ethyl-3-[[5-methyl-6-(5-methylhexyl)-15-pentacyclo[8.7.0.01,13.02,10.05,9]heptadec-12-enyl]methyl]but-3-enyl]-2,4,6-trimethylaniline

C41H63N — CID 142094968

IUPAC3-[2-ethyl-3-[[5-methyl-6-(5-methylhexyl)-15-pentacyclo[8.7.0.01,13.02,10.05,9]heptadec-12-enyl]methyl]but-3-enyl]-2,4,6-trimethylaniline
SMILESC=C(CC1CCC23C(=CCC24C2CCC(CCCCC(C)C)C2(C)CCC34)C1)C(CC)Cc1c(C)cc(C)c(N)c1C
InChIInChI=1S/C41H63N/c1-9-32(25-35-28(5)22-29(6)38(42)30(35)7)27(4)23-31-16-20-40-34(24-31)17-21-41(40)36-15-14-33(13-11-10-12-26(2)3)39(36,8)19-18-37(40)41/h17,22,26,31-33,36-37H,4,9-16,18-21,23-25,42H2,1-3,5-8H3
InChIKeyCMNIYMUDZWBBHC-UHFFFAOYSA-N
MW569.96 g/mol
LogP11.48
Rot. Bonds11

About 3-[2-ethyl-3-[[5-methyl-6-(5-methylhexyl)-15-pentacyclo[8.7.0.01,13.02,10.05,9]heptadec-12-enyl]methyl]but-3-enyl]-2,4,6-trimethylaniline

3-[2-ethyl-3-[[5-methyl-6-(5-methylhexyl)-15-pentacyclo[8.7.0.01,13.02,10.05,9]heptadec-12-enyl]methyl]but-3-enyl]-2,4,6-trimethylaniline (PubChem CID 142094968) has the molecular formula C41H63N and a molecular weight of 569.96 g/mol. Its IUPAC name is 3-[2-ethyl-3-[[5-methyl-6-(5-methylhexyl)-15-pentacyclo[8.7.0.01,13.02,10.05,9]heptadec-12-enyl]methyl]but-3-enyl]-2,4,6-trimethylaniline.

Molecular Properties

Compound Name3-[2-ethyl-3-[[5-methyl-6-(5-methylhexyl)-15-pentacyclo[8.7.0.01,13.02,10.05,9]heptadec-12-enyl]methyl]but-3-enyl]-2,4,6-trimethylaniline
PubChem CID142094968
Molecular FormulaC41H63N
Molecular Weight569.96 g/mol
Exact Mass569.50
IUPAC Name3-[2-ethyl-3-[[5-methyl-6-(5-methylhexyl)-15-pentacyclo[8.7.0.01,13.02,10.05,9]heptadec-12-enyl]methyl]but-3-enyl]-2,4,6-trimethylaniline
SMILESC=C(CC1CCC23C(=CCC24C2CCC(CCCCC(C)C)C2(C)CCC34)C1)C(CC)Cc1c(C)cc(C)c(N)c1C
InChIInChI=1S/C41H63N/c1-9-32(25-35-28(5)22-29(6)38(42)30(35)7)27(4)23-31-16-20-40-34(24-31)17-21-41(40)36-15-14-33(13-11-10-12-26(2)3)39(36,8)19-18-37(40)41/h17,22,26,31-33,36-37H,4,9-16,18-21,23-25,42H2,1-3,5-8H3
InChIKeyCMNIYMUDZWBBHC-UHFFFAOYSA-N
XLogP11.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.96
LogP ≤ 511.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[2-ethyl-3-[[5-methyl-6-(5-methylhexyl)-15-pentacyclo[8.7.0.01,13.02,10.05,9]heptadec-12-enyl]methyl]but-3-enyl]-2,4,6-trimethylaniline with MolForge

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Related Compounds

ethane;ethene;(10R,13R,17S)-10-ethyl-8,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen
CID 143210143
(3R,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-3-pentyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 176556647
[(8R,10R,13R)-8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4,4-dicyanopentanoate
CID 171517658
4-[[8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]pent-4-enal;N,N-diethylhydroxylamine;2-[2-(3-methyl-3-propylhex-5-enoxy)ethyl]pentan-1-ol;molecular hydrogen;yttrium
CID 164590734
ethane;(8S)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 154673167
6-ethyl-5-methylpentacyclo[8.7.0.01,13.02,10.05,9]heptadec-13-ene
CID 144673630
1-[(Z)-2-[6-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]hept-6-enyl]docos-13-enyl]piperidine
CID 155199746
(8Z)-8-ethyl-3a,6,7-trimethyl-3-(5-methylhexyl)-7-propyl-2,3,4,5,6,10,11,11a-octahydro-1H-cyclopenta[10]annulene
CID 145350768
(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 126760840
(2'R,11'R,16'R)-2',16'-dimethyl-15'-(5-methylhexyl)spiro[cyclopropane-1,5'-tetracyclo[9.7.0.02,7.012,16]octadec-7-ene]
CID 163608486
(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144695114
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118984060

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-3-[[5-methyl-6-(5-methylhexyl)-15-pentacyclo[8.7.0.01,13.02,10.05,9]heptadec-12-enyl]methyl]but-3-enyl]-2,4,6-trimethylaniline?
The IUPAC name of 3-[2-ethyl-3-[[5-methyl-6-(5-methylhexyl)-15-pentacyclo[8.7.0.01,13.02,10.05,9]heptadec-12-enyl]methyl]but-3-enyl]-2,4,6-trimethylaniline (CID 142094968) is 3-[2-ethyl-3-[[5-methyl-6-(5-methylhexyl)-15-pentacyclo[8.7.0.01,13.02,10.05,9]heptadec-12-enyl]methyl]but-3-enyl]-2,4,6-trimethylaniline.
What is the SMILES notation for 3-[2-ethyl-3-[[5-methyl-6-(5-methylhexyl)-15-pentacyclo[8.7.0.01,13.02,10.05,9]heptadec-12-enyl]methyl]but-3-enyl]-2,4,6-trimethylaniline?
The canonical SMILES for 3-[2-ethyl-3-[[5-methyl-6-(5-methylhexyl)-15-pentacyclo[8.7.0.01,13.02,10.05,9]heptadec-12-enyl]methyl]but-3-enyl]-2,4,6-trimethylaniline is C=C(CC1CCC23C(=CCC24C2CCC(CCCCC(C)C)C2(C)CCC34)C1)C(CC)Cc1c(C)cc(C)c(N)c1C.
What is the InChIKey of 3-[2-ethyl-3-[[5-methyl-6-(5-methylhexyl)-15-pentacyclo[8.7.0.01,13.02,10.05,9]heptadec-12-enyl]methyl]but-3-enyl]-2,4,6-trimethylaniline?
The InChIKey is CMNIYMUDZWBBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H63N/c1-9-32(25-35-28(5)22-29(6)38(42)30(35)7)27(4)23-31-16-20-40-34(24-31)17-21-41(40)36-15-14-33(13-11-10-12-26(2)3)39(36,8)19-18-37(40)41/h17,22,26,31-33,36-37H,4,9-16,18-21,23-25,42H2,1-3,5-8H3.
What are the key properties of 3-[2-ethyl-3-[[5-methyl-6-(5-methylhexyl)-15-pentacyclo[8.7.0.01,13.02,10.05,9]heptadec-12-enyl]methyl]but-3-enyl]-2,4,6-trimethylaniline?
3-[2-ethyl-3-[[5-methyl-6-(5-methylhexyl)-15-pentacyclo[8.7.0.01,13.02,10.05,9]heptadec-12-enyl]methyl]but-3-enyl]-2,4,6-trimethylaniline has a molecular weight of 569.96 g/mol, XLogP of 11.48, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-3-[[5-methyl-6-(5-methylhexyl)-15-pentacyclo[8.7.0.01,13.02,10.05,9]heptadec-12-enyl]methyl]but-3-enyl]-2,4,6-trimethylaniline is sourced from PubChem (CID 142094968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).