5-N-[1-[(2-but-3-enyl-4-methylhex-5-enyl)amino]ethenyl]-2-N-tert-butyl-6,6-dimethylhept-1-ene-2,5-diamine;4-N-[3-[(1R,3S)-2,2-dimethyl-3-[[methyl(prop-1-en-2-yl)amino]methyl]cyclopropyl]prop-1-en-2-yl]-6-methyl-3-methylideneoct-1-ene-2,4-diamine;ethane;propane

C58H116N6 — CID 143352789

IUPAC5-N-[1-[(2-but-3-enyl-4-methylhex-5-enyl)amino]ethenyl]-2-N-tert-butyl-6,6-dimethylhept-1-ene-2,5-diamine;4-N-[3-[(1R,3S)-2,2-dimethyl-3-[[methyl(prop-1-en-2-yl)amino]methyl]cyclopropyl]prop-1-en-2-yl]-6-methyl-3-methylideneoct-1-ene-2,4-diamine;ethane;propane
SMILESC=C(C[C@@H]1[C@H](CN(C)C(=C)C)C1(C)C)NC(CC(C)CC)C(=C)C(=C)N.C=CCCC(CNC(=C)NC(CCC(=C)NC(C)(C)C)C(C)(C)C)CC(C)C=C.CC.CC.CC.CCC
InChIInChI=1S/C26H49N3.C23H41N3.C3H8.3C2H6/c1-12-14-15-23(18-20(3)13-2)19-27-22(5)28-24(25(6,7)8)17-16-21(4)29-26(9,10)11;1-11-16(4)12-22(18(6)19(7)24)25-17(5)13-20-21(23(20,8)9)14-26(10)15(2)3;1-3-2;3*1-2/h12-13,20,23-24,27-29H,1-2,4-5,14-19H2,3,6-11H3;16,20-22,25H,2,5-7,11-14,24H2,1,3-4,8-10H3;3H2,1-2H3;3*1-2H3/t;16?,20-,21+,22?;;;;/m.1..../s1
InChIKeyHJSXXAXDEBRIKT-ACAMRKGISA-N
MW897.61 g/mol
LogP16.07
Rot. Bonds27

About 5-N-[1-[(2-but-3-enyl-4-methylhex-5-enyl)amino]ethenyl]-2-N-tert-butyl-6,6-dimethylhept-1-ene-2,5-diamine;4-N-[3-[(1R,3S)-2,2-dimethyl-3-[[methyl(prop-1-en-2-yl)amino]methyl]cyclopropyl]prop-1-en-2-yl]-6-methyl-3-methylideneoct-1-ene-2,4-diamine;ethane;propane

5-N-[1-[(2-but-3-enyl-4-methylhex-5-enyl)amino]ethenyl]-2-N-tert-butyl-6,6-dimethylhept-1-ene-2,5-diamine;4-N-[3-[(1R,3S)-2,2-dimethyl-3-[[methyl(prop-1-en-2-yl)amino]methyl]cyclopropyl]prop-1-en-2-yl]-6-methyl-3-methylideneoct-1-ene-2,4-diamine;ethane;propane (PubChem CID 143352789) has the molecular formula C58H116N6 and a molecular weight of 897.61 g/mol. Its IUPAC name is 5-N-[1-[(2-but-3-enyl-4-methylhex-5-enyl)amino]ethenyl]-2-N-tert-butyl-6,6-dimethylhept-1-ene-2,5-diamine;4-N-[3-[(1R,3S)-2,2-dimethyl-3-[[methyl(prop-1-en-2-yl)amino]methyl]cyclopropyl]prop-1-en-2-yl]-6-methyl-3-methylideneoct-1-ene-2,4-diamine;ethane;propane.

Molecular Properties

Compound Name5-N-[1-[(2-but-3-enyl-4-methylhex-5-enyl)amino]ethenyl]-2-N-tert-butyl-6,6-dimethylhept-1-ene-2,5-diamine;4-N-[3-[(1R,3S)-2,2-dimethyl-3-[[methyl(prop-1-en-2-yl)amino]methyl]cyclopropyl]prop-1-en-2-yl]-6-methyl-3-methylideneoct-1-ene-2,4-diamine;ethane;propane
PubChem CID143352789
Molecular FormulaC58H116N6
Molecular Weight897.61 g/mol
Exact Mass896.93
IUPAC Name5-N-[1-[(2-but-3-enyl-4-methylhex-5-enyl)amino]ethenyl]-2-N-tert-butyl-6,6-dimethylhept-1-ene-2,5-diamine;4-N-[3-[(1R,3S)-2,2-dimethyl-3-[[methyl(prop-1-en-2-yl)amino]methyl]cyclopropyl]prop-1-en-2-yl]-6-methyl-3-methylideneoct-1-ene-2,4-diamine;ethane;propane
SMILESC=C(C[C@@H]1[C@H](CN(C)C(=C)C)C1(C)C)NC(CC(C)CC)C(=C)C(=C)N.C=CCCC(CNC(=C)NC(CCC(=C)NC(C)(C)C)C(C)(C)C)CC(C)C=C.CC.CC.CC.CCC
InChIInChI=1S/C26H49N3.C23H41N3.C3H8.3C2H6/c1-12-14-15-23(18-20(3)13-2)19-27-22(5)28-24(25(6,7)8)17-16-21(4)29-26(9,10)11;1-11-16(4)12-22(18(6)19(7)24)25-17(5)13-20-21(23(20,8)9)14-26(10)15(2)3;1-3-2;3*1-2/h12-13,20,23-24,27-29H,1-2,4-5,14-19H2,3,6-11H3;16,20-22,25H,2,5-7,11-14,24H2,1,3-4,8-10H3;3H2,1-2H3;3*1-2H3/t;16?,20-,21+,22?;;;;/m.1..../s1
InChIKeyHJSXXAXDEBRIKT-ACAMRKGISA-N
XLogP16.07
TPSA77.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.61
LogP ≤ 516.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-N-[1-[(2-but-3-enyl-4-methylhex-5-enyl)amino]ethenyl]-2-N-tert-butyl-6,6-dimethylhept-1-ene-2,5-diamine;4-N-[3-[(1R,3S)-2,2-dimethyl-3-[[methyl(prop-1-en-2-yl)amino]methyl]cyclopropyl]prop-1-en-2-yl]-6-methyl-3-methylideneoct-1-ene-2,4-diamine;ethane;propane with MolForge

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Related Compounds

4-N-[(3Z)-hexa-1,3,5-trien-2-yl]-4-N,3,3,4-tetramethyl-1-N-(methylaminomethyl)-1-N-[3-methyl-4-(propan-2-ylamino)penta-1,4-dien-2-yl]pentane-1,4-diamine
CID 138706096
1-N-(2,2-dimethylhexan-3-yl)-1-N'-[3-[(1R,5S)-6,6-dimethyl-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)but-3-enyl]ethene-1,1-diamine;ethane
CID 143351162
ethane;5-N-[1-[[1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-4-[(1S,3S)-3-ethyl-2,2-dimethylcyclopropyl]-2-methylidene-5-[[3-methylidene-2-(prop-2-enylamino)hept-1-en-4-yl]amino]hex-5-enyl]amino]ethenyl]-2-N-ethyl-6,6-dimethylhept-1-ene-2,5-diamine
CID 143351253
5-cyclopropyl-4-N-[3-(2,4-dimethylhexan-3-yl)-6,7,7-trimethyl-5-methylideneoct-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;ethane;2-methylpropane;5-methyl-N-prop-1-en-2-ylhex-5-en-2-amine
CID 143351974
(3S)-1,2-bis(ethenyl)-3-ethylpyrrolidine;1-N-(3,3-dimethylbutan-2-yl)-1-N'-(2,2,6,6-tetramethylheptan-3-yl)ethene-1,1-diamine;ethane;3-methylbuta-1,3-dien-2-amine;2-methylpropylcyclobutane;propane
CID 143352893
5-cyclobutyl-4-N-(5-ethyl-3,4,6,6-tetramethylhept-1-en-2-yl)-3-methylidenepent-1-ene-2,4-diamine;1-N-(2,2-dimethylpentan-3-yl)-1-N'-(4,4-dimethylpent-1-en-3-yl)ethene-1,1-diamine;ethane;3-methylbut-3-enylcyclopropane
CID 143355570
(5S)-5-tert-butyl-4-methyl-3-methylideneoctane;5-cyclopropyl-4-methyl-3-methylidenepent-1-en-2-amine;1-N-(2,2-dimethyl-6-methylidenedecan-3-yl)-1-N'-[2-methyl-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;ethane
CID 143355946
1-N'-[3-[(3R)-3-butan-2-yl-2-ethenylpyrrolidin-1-yl]-1-(1-methylcycloheptyl)but-3-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;ethane;N-methylethanamine;4-methyl-3-methylidenehept-1-ene;propane
CID 143357457
butane;2,4-dimethyl-3-methylidenehept-1-ene;ethane;ethylcyclopropane;5-ethyl-2,3,6,6-tetramethylhept-1-ene;1-N-(2,2,6-trimethylhept-6-en-3-yl)-1-N'-(2,4,4-trimethylpent-1-en-3-yl)ethene-1,1-diamine
CID 143359232
(2,4-dimethyl-3-methylidenepent-4-enyl)cyclobutane;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;2-N-ethyl-7,7-dimethyl-5-N-[1-(2,4,4-trimethylpent-1-en-3-ylamino)ethenyl]oct-1-ene-2,5-diamine
CID 143361010
3-(2,4-dimethylhexan-3-yl)-7,7-dimethyl-5-methylidene-2-N-[3-methylidene-2-(propylamino)hept-1-en-4-yl]-6-N-[1-(2,2,6-trimethylhept-6-en-3-ylamino)ethenyl]oct-1-ene-2,6-diamine;ethane
CID 143363444
(4R)-1-N-(1-aminoethenyl)-4-[1-[[4-(4,4-dimethyl-3-methylidenepentyl)-4-methylcyclohexa-1,5-dien-1-yl]-methylamino]ethenyl]-6-methyl-5-N-(8-methylnon-1-en-2-yl)heptane-1,5-diamine
CID 170007530

Frequently Asked Questions

What is the IUPAC name of 5-N-[1-[(2-but-3-enyl-4-methylhex-5-enyl)amino]ethenyl]-2-N-tert-butyl-6,6-dimethylhept-1-ene-2,5-diamine;4-N-[3-[(1R,3S)-2,2-dimethyl-3-[[methyl(prop-1-en-2-yl)amino]methyl]cyclopropyl]prop-1-en-2-yl]-6-methyl-3-methylideneoct-1-ene-2,4-diamine;ethane;propane?
The IUPAC name of 5-N-[1-[(2-but-3-enyl-4-methylhex-5-enyl)amino]ethenyl]-2-N-tert-butyl-6,6-dimethylhept-1-ene-2,5-diamine;4-N-[3-[(1R,3S)-2,2-dimethyl-3-[[methyl(prop-1-en-2-yl)amino]methyl]cyclopropyl]prop-1-en-2-yl]-6-methyl-3-methylideneoct-1-ene-2,4-diamine;ethane;propane (CID 143352789) is 5-N-[1-[(2-but-3-enyl-4-methylhex-5-enyl)amino]ethenyl]-2-N-tert-butyl-6,6-dimethylhept-1-ene-2,5-diamine;4-N-[3-[(1R,3S)-2,2-dimethyl-3-[[methyl(prop-1-en-2-yl)amino]methyl]cyclopropyl]prop-1-en-2-yl]-6-methyl-3-methylideneoct-1-ene-2,4-diamine;ethane;propane.
What is the SMILES notation for 5-N-[1-[(2-but-3-enyl-4-methylhex-5-enyl)amino]ethenyl]-2-N-tert-butyl-6,6-dimethylhept-1-ene-2,5-diamine;4-N-[3-[(1R,3S)-2,2-dimethyl-3-[[methyl(prop-1-en-2-yl)amino]methyl]cyclopropyl]prop-1-en-2-yl]-6-methyl-3-methylideneoct-1-ene-2,4-diamine;ethane;propane?
The canonical SMILES for 5-N-[1-[(2-but-3-enyl-4-methylhex-5-enyl)amino]ethenyl]-2-N-tert-butyl-6,6-dimethylhept-1-ene-2,5-diamine;4-N-[3-[(1R,3S)-2,2-dimethyl-3-[[methyl(prop-1-en-2-yl)amino]methyl]cyclopropyl]prop-1-en-2-yl]-6-methyl-3-methylideneoct-1-ene-2,4-diamine;ethane;propane is C=C(C[C@@H]1[C@H](CN(C)C(=C)C)C1(C)C)NC(CC(C)CC)C(=C)C(=C)N.C=CCCC(CNC(=C)NC(CCC(=C)NC(C)(C)C)C(C)(C)C)CC(C)C=C.CC.CC.CC.CCC.
What is the InChIKey of 5-N-[1-[(2-but-3-enyl-4-methylhex-5-enyl)amino]ethenyl]-2-N-tert-butyl-6,6-dimethylhept-1-ene-2,5-diamine;4-N-[3-[(1R,3S)-2,2-dimethyl-3-[[methyl(prop-1-en-2-yl)amino]methyl]cyclopropyl]prop-1-en-2-yl]-6-methyl-3-methylideneoct-1-ene-2,4-diamine;ethane;propane?
The InChIKey is HJSXXAXDEBRIKT-ACAMRKGISA-N. The full InChI is InChI=1S/C26H49N3.C23H41N3.C3H8.3C2H6/c1-12-14-15-23(18-20(3)13-2)19-27-22(5)28-24(25(6,7)8)17-16-21(4)29-26(9,10)11;1-11-16(4)12-22(18(6)19(7)24)25-17(5)13-20-21(23(20,8)9)14-26(10)15(2)3;1-3-2;3*1-2/h12-13,20,23-24,27-29H,1-2,4-5,14-19H2,3,6-11H3;16,20-22,25H,2,5-7,11-14,24H2,1,3-4,8-10H3;3H2,1-2H3;3*1-2H3/t;16?,20-,21+,22?;;;;/m.1..../s1.
What are the key properties of 5-N-[1-[(2-but-3-enyl-4-methylhex-5-enyl)amino]ethenyl]-2-N-tert-butyl-6,6-dimethylhept-1-ene-2,5-diamine;4-N-[3-[(1R,3S)-2,2-dimethyl-3-[[methyl(prop-1-en-2-yl)amino]methyl]cyclopropyl]prop-1-en-2-yl]-6-methyl-3-methylideneoct-1-ene-2,4-diamine;ethane;propane?
5-N-[1-[(2-but-3-enyl-4-methylhex-5-enyl)amino]ethenyl]-2-N-tert-butyl-6,6-dimethylhept-1-ene-2,5-diamine;4-N-[3-[(1R,3S)-2,2-dimethyl-3-[[methyl(prop-1-en-2-yl)amino]methyl]cyclopropyl]prop-1-en-2-yl]-6-methyl-3-methylideneoct-1-ene-2,4-diamine;ethane;propane has a molecular weight of 897.61 g/mol, XLogP of 16.07, 27 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[1-[(2-but-3-enyl-4-methylhex-5-enyl)amino]ethenyl]-2-N-tert-butyl-6,6-dimethylhept-1-ene-2,5-diamine;4-N-[3-[(1R,3S)-2,2-dimethyl-3-[[methyl(prop-1-en-2-yl)amino]methyl]cyclopropyl]prop-1-en-2-yl]-6-methyl-3-methylideneoct-1-ene-2,4-diamine;ethane;propane is sourced from PubChem (CID 143352789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).