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

C49H94N4 — CID 143355570

IUPAC5-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
SMILESC=C(C)CCC1CC1.C=C(N)C(=C)C(CC1CCC1)NC(=C)C(C)C(C)C(CC)C(C)(C)C.C=CC(NC(=C)NC(CC)C(C)(C)C)C(C)(C)C.CC
InChIInChI=1S/C23H42N2.C16H32N2.C8H14.C2H6/c1-10-21(23(7,8)9)16(3)15(2)19(6)25-22(17(4)18(5)24)14-20-12-11-13-20;1-10-13(15(4,5)6)17-12(3)18-14(11-2)16(7,8)9;1-7(2)3-4-8-5-6-8;1-2/h15-16,20-22,25H,4-6,10-14,24H2,1-3,7-9H3;10,13-14,17-18H,1,3,11H2,2,4-9H3;8H,1,3-6H2,2H3;1-2H3
InChIKeyZKKYMWQQGHLIGQ-UHFFFAOYSA-N
MW739.32 g/mol
LogP13.86
Rot. Bonds19

About 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

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 (PubChem CID 143355570) has the molecular formula C49H94N4 and a molecular weight of 739.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID143355570
Molecular FormulaC49H94N4
Molecular Weight739.32 g/mol
Exact Mass738.75
IUPAC Name5-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
SMILESC=C(C)CCC1CC1.C=C(N)C(=C)C(CC1CCC1)NC(=C)C(C)C(C)C(CC)C(C)(C)C.C=CC(NC(=C)NC(CC)C(C)(C)C)C(C)(C)C.CC
InChIInChI=1S/C23H42N2.C16H32N2.C8H14.C2H6/c1-10-21(23(7,8)9)16(3)15(2)19(6)25-22(17(4)18(5)24)14-20-12-11-13-20;1-10-13(15(4,5)6)17-12(3)18-14(11-2)16(7,8)9;1-7(2)3-4-8-5-6-8;1-2/h15-16,20-22,25H,4-6,10-14,24H2,1-3,7-9H3;10,13-14,17-18H,1,3,11H2,2,4-9H3;8H,1,3-6H2,2H3;1-2H3
InChIKeyZKKYMWQQGHLIGQ-UHFFFAOYSA-N
XLogP13.86
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.32
LogP ≤ 513.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)CCC1CC1.C=C(N)C(=C)C(CC1CCC1)NC(=C)C(C)C(C)C(CC)C(C)(C)C.C=CC(NC(=C)NC(CC)C(C)(C)C)C(C)(C)C.CC.
What is the InChIKey of 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?
The InChIKey is ZKKYMWQQGHLIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2.C16H32N2.C8H14.C2H6/c1-10-21(23(7,8)9)16(3)15(2)19(6)25-22(17(4)18(5)24)14-20-12-11-13-20;1-10-13(15(4,5)6)17-12(3)18-14(11-2)16(7,8)9;1-7(2)3-4-8-5-6-8;1-2/h15-16,20-22,25H,4-6,10-14,24H2,1-3,7-9H3;10,13-14,17-18H,1,3,11H2,2,4-9H3;8H,1,3-6H2,2H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 739.32 g/mol, XLogP of 13.86, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143355570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).