bis(2-methylbut-1-ene);5-methyl-3-pentyl-2-[(E)-3-[(Z)-prop-1-enyl]hept-3-en-2-yl]-1H-indole;N-[(Z)-pent-2-en-2-yl]pentan-2-imine;bis(1-propoxypropane)

C56H102N2O2 — CID 168972780

IUPACbis(2-methylbut-1-ene);5-methyl-3-pentyl-2-[(E)-3-[(Z)-prop-1-enyl]hept-3-en-2-yl]-1H-indole;N-[(Z)-pent-2-en-2-yl]pentan-2-imine;bis(1-propoxypropane)
SMILESC/C=C\C(=C/CCC)C(C)c1[nH]c2ccc(C)cc2c1CCCCC.C=C(C)CC.C=C(C)CC.CC/C=C(C)\N=C(/C)CCC.CCCOCCC.CCCOCCC
InChIInChI=1S/C24H35N.C10H19N.2C6H14O.2C5H10/c1-6-9-11-14-21-22-17-18(4)15-16-23(22)25-24(21)19(5)20(12-8-3)13-10-7-2;1-5-7-9(3)11-10(4)8-6-2;2*1-3-5-7-6-4-2;2*1-4-5(2)3/h8,12-13,15-17,19,25H,6-7,9-11,14H2,1-5H3;7H,5-6,8H2,1-4H3;2*3-6H2,1-2H3;2*2,4H2,1,3H3/b12-8-,20-13+;9-7-,11-10+;;;;
InChIKeyPZYSMRLRCRQNPT-BWFKYHSCSA-N
MW835.44 g/mol
LogP18.77
Rot. Bonds23

About bis(2-methylbut-1-ene);5-methyl-3-pentyl-2-[(E)-3-[(Z)-prop-1-enyl]hept-3-en-2-yl]-1H-indole;N-[(Z)-pent-2-en-2-yl]pentan-2-imine;bis(1-propoxypropane)

bis(2-methylbut-1-ene);5-methyl-3-pentyl-2-[(E)-3-[(Z)-prop-1-enyl]hept-3-en-2-yl]-1H-indole;N-[(Z)-pent-2-en-2-yl]pentan-2-imine;bis(1-propoxypropane) (PubChem CID 168972780) has the molecular formula C56H102N2O2 and a molecular weight of 835.44 g/mol. Its IUPAC name is bis(2-methylbut-1-ene);5-methyl-3-pentyl-2-[(E)-3-[(Z)-prop-1-enyl]hept-3-en-2-yl]-1H-indole;N-[(Z)-pent-2-en-2-yl]pentan-2-imine;bis(1-propoxypropane).

Molecular Properties

Compound Namebis(2-methylbut-1-ene);5-methyl-3-pentyl-2-[(E)-3-[(Z)-prop-1-enyl]hept-3-en-2-yl]-1H-indole;N-[(Z)-pent-2-en-2-yl]pentan-2-imine;bis(1-propoxypropane)
PubChem CID168972780
Molecular FormulaC56H102N2O2
Molecular Weight835.44 g/mol
Exact Mass834.79
IUPAC Namebis(2-methylbut-1-ene);5-methyl-3-pentyl-2-[(E)-3-[(Z)-prop-1-enyl]hept-3-en-2-yl]-1H-indole;N-[(Z)-pent-2-en-2-yl]pentan-2-imine;bis(1-propoxypropane)
SMILESC/C=C\C(=C/CCC)C(C)c1[nH]c2ccc(C)cc2c1CCCCC.C=C(C)CC.C=C(C)CC.CC/C=C(C)\N=C(/C)CCC.CCCOCCC.CCCOCCC
InChIInChI=1S/C24H35N.C10H19N.2C6H14O.2C5H10/c1-6-9-11-14-21-22-17-18(4)15-16-23(22)25-24(21)19(5)20(12-8-3)13-10-7-2;1-5-7-9(3)11-10(4)8-6-2;2*1-3-5-7-6-4-2;2*1-4-5(2)3/h8,12-13,15-17,19,25H,6-7,9-11,14H2,1-5H3;7H,5-6,8H2,1-4H3;2*3-6H2,1-2H3;2*2,4H2,1,3H3/b12-8-,20-13+;9-7-,11-10+;;;;
InChIKeyPZYSMRLRCRQNPT-BWFKYHSCSA-N
XLogP18.77
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.44
LogP ≤ 518.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze bis(2-methylbut-1-ene);5-methyl-3-pentyl-2-[(E)-3-[(Z)-prop-1-enyl]hept-3-en-2-yl]-1H-indole;N-[(Z)-pent-2-en-2-yl]pentan-2-imine;bis(1-propoxypropane) with MolForge

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Related Compounds

3-butyl-2-[(Z,3E)-3-butylidene-6-methylideneoct-4-en-2-yl]-5-chloro-1H-indole;(Z)-2-methylidene-4-(pentan-2-ylideneamino)but-3-enenitrile;1-propoxypropane
CID 168972791
3-butyl-5-chloro-2-[(1S)-1-(4-methylphenyl)ethyl]-1H-indole;2-methylpent-1-ene;N-[(E)-pent-2-en-2-yl]propan-1-imine
CID 168972420
4-chloro-1-propyl-2-[(5E,8E,10E)-6,7,11-trimethyl-8-[(Z)-prop-1-enyl]trideca-5,8,10-trien-5-yl]benzene;2-methylprop-1-ene;N-[(E)-pent-2-en-2-yl]butan-2-imine;1-propoxypropane
CID 168972774
3-butyl-5-chloro-2-[1-(2,3-difluoro-4-methylphenyl)ethyl]-1H-indole;N-[(E)-pent-2-en-2-yl]butan-2-imine;3,3,3-trifluoro-2-methylprop-1-ene
CID 168972421
3-butyl-5-chloro-2-[1-(4-ethylphenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine
CID 168972315
3-butyl-5-chloro-2-[1-(4-ethyl-2-fluorophenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine
CID 168972695
3-butyl-5-chloro-4-fluoro-2-[(3E,5E)-6-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-1H-indole;ethane;(E)-2-fluoro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine
CID 168972560
3-ethyl-5-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-1H-indole
CID 155199348
3-butyl-5-chloro-2-[1-(3-fluoro-4-methylphenyl)ethyl]-1H-indole;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine
CID 168972325
ethane;3-ethyl-5-methyl-2-propyl-1H-indole;(Z)-N-methyl-2-prop-1-en-2-ylbut-2-en-1-imine;toluene
CID 153392489
(4-chlorophenyl) (5Z)-3-(5-chloro-3-propyl-1H-indol-2-yl)-7-(2-methoxyethoxy)-4-methylocta-5,7-dienoate
CID 88994514
3-butyl-6-methyl-9H-carbazol-1-amine
CID 158247764

Frequently Asked Questions

What is the IUPAC name of bis(2-methylbut-1-ene);5-methyl-3-pentyl-2-[(E)-3-[(Z)-prop-1-enyl]hept-3-en-2-yl]-1H-indole;N-[(Z)-pent-2-en-2-yl]pentan-2-imine;bis(1-propoxypropane)?
The IUPAC name of bis(2-methylbut-1-ene);5-methyl-3-pentyl-2-[(E)-3-[(Z)-prop-1-enyl]hept-3-en-2-yl]-1H-indole;N-[(Z)-pent-2-en-2-yl]pentan-2-imine;bis(1-propoxypropane) (CID 168972780) is bis(2-methylbut-1-ene);5-methyl-3-pentyl-2-[(E)-3-[(Z)-prop-1-enyl]hept-3-en-2-yl]-1H-indole;N-[(Z)-pent-2-en-2-yl]pentan-2-imine;bis(1-propoxypropane).
What is the SMILES notation for bis(2-methylbut-1-ene);5-methyl-3-pentyl-2-[(E)-3-[(Z)-prop-1-enyl]hept-3-en-2-yl]-1H-indole;N-[(Z)-pent-2-en-2-yl]pentan-2-imine;bis(1-propoxypropane)?
The canonical SMILES for bis(2-methylbut-1-ene);5-methyl-3-pentyl-2-[(E)-3-[(Z)-prop-1-enyl]hept-3-en-2-yl]-1H-indole;N-[(Z)-pent-2-en-2-yl]pentan-2-imine;bis(1-propoxypropane) is C/C=C\C(=C/CCC)C(C)c1[nH]c2ccc(C)cc2c1CCCCC.C=C(C)CC.C=C(C)CC.CC/C=C(C)\N=C(/C)CCC.CCCOCCC.CCCOCCC.
What is the InChIKey of bis(2-methylbut-1-ene);5-methyl-3-pentyl-2-[(E)-3-[(Z)-prop-1-enyl]hept-3-en-2-yl]-1H-indole;N-[(Z)-pent-2-en-2-yl]pentan-2-imine;bis(1-propoxypropane)?
The InChIKey is PZYSMRLRCRQNPT-BWFKYHSCSA-N. The full InChI is InChI=1S/C24H35N.C10H19N.2C6H14O.2C5H10/c1-6-9-11-14-21-22-17-18(4)15-16-23(22)25-24(21)19(5)20(12-8-3)13-10-7-2;1-5-7-9(3)11-10(4)8-6-2;2*1-3-5-7-6-4-2;2*1-4-5(2)3/h8,12-13,15-17,19,25H,6-7,9-11,14H2,1-5H3;7H,5-6,8H2,1-4H3;2*3-6H2,1-2H3;2*2,4H2,1,3H3/b12-8-,20-13+;9-7-,11-10+;;;;.
What are the key properties of bis(2-methylbut-1-ene);5-methyl-3-pentyl-2-[(E)-3-[(Z)-prop-1-enyl]hept-3-en-2-yl]-1H-indole;N-[(Z)-pent-2-en-2-yl]pentan-2-imine;bis(1-propoxypropane)?
bis(2-methylbut-1-ene);5-methyl-3-pentyl-2-[(E)-3-[(Z)-prop-1-enyl]hept-3-en-2-yl]-1H-indole;N-[(Z)-pent-2-en-2-yl]pentan-2-imine;bis(1-propoxypropane) has a molecular weight of 835.44 g/mol, XLogP of 18.77, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylbut-1-ene);5-methyl-3-pentyl-2-[(E)-3-[(Z)-prop-1-enyl]hept-3-en-2-yl]-1H-indole;N-[(Z)-pent-2-en-2-yl]pentan-2-imine;bis(1-propoxypropane) is sourced from PubChem (CID 168972780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).