(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

C51H108N4 — CID 143352893

IUPAC(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
SMILESC=C(C)C(=C)N.C=C(NC(C)C(C)(C)C)NC(CCC(C)(C)C)C(C)(C)C.C=CC1[C@@H](CC)CCN1C=C.CC.CC.CC.CC(C)CC1CCC1.CCC
InChIInChI=1S/C19H40N2.C10H17N.C8H16.C5H9N.C3H8.3C2H6/c1-14(18(6,7)8)20-15(2)21-16(19(9,10)11)12-13-17(3,4)5;1-4-9-7-8-11(6-3)10(9)5-2;1-7(2)6-8-4-3-5-8;1-4(2)5(3)6;1-3-2;3*1-2/h14,16,20-21H,2,12-13H2,1,3-11H3;5-6,9-10H,2-4,7-8H2,1H3;7-8H,3-6H2,1-2H3;1,3,6H2,2H3;3H2,1-2H3;3*1-2H3/t;9-,10?;;;;;;/m.0....../s1
InChIKeyNZNWSCLLZOYQKL-HUFLWUBWSA-N
MW777.45 g/mol
LogP16.09
Rot. Bonds12

About (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

(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 (PubChem CID 143352893) has the molecular formula C51H108N4 and a molecular weight of 777.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143352893
Molecular FormulaC51H108N4
Molecular Weight777.45 g/mol
Exact Mass776.86
IUPAC Name(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
SMILESC=C(C)C(=C)N.C=C(NC(C)C(C)(C)C)NC(CCC(C)(C)C)C(C)(C)C.C=CC1[C@@H](CC)CCN1C=C.CC.CC.CC.CC(C)CC1CCC1.CCC
InChIInChI=1S/C19H40N2.C10H17N.C8H16.C5H9N.C3H8.3C2H6/c1-14(18(6,7)8)20-15(2)21-16(19(9,10)11)12-13-17(3,4)5;1-4-9-7-8-11(6-3)10(9)5-2;1-7(2)6-8-4-3-5-8;1-4(2)5(3)6;1-3-2;3*1-2/h14,16,20-21H,2,12-13H2,1,3-11H3;5-6,9-10H,2-4,7-8H2,1H3;7-8H,3-6H2,1-2H3;1,3,6H2,2H3;3H2,1-2H3;3*1-2H3/t;9-,10?;;;;;;/m.0....../s1
InChIKeyNZNWSCLLZOYQKL-HUFLWUBWSA-N
XLogP16.09
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.45
LogP ≤ 516.09
H-Bond Donors ≤ 53
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)C(=C)N.C=C(NC(C)C(C)(C)C)NC(CCC(C)(C)C)C(C)(C)C.C=CC1[C@@H](CC)CCN1C=C.CC.CC.CC.CC(C)CC1CCC1.CCC.
What is the InChIKey of (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?
The InChIKey is NZNWSCLLZOYQKL-HUFLWUBWSA-N. The full InChI is InChI=1S/C19H40N2.C10H17N.C8H16.C5H9N.C3H8.3C2H6/c1-14(18(6,7)8)20-15(2)21-16(19(9,10)11)12-13-17(3,4)5;1-4-9-7-8-11(6-3)10(9)5-2;1-7(2)6-8-4-3-5-8;1-4(2)5(3)6;1-3-2;3*1-2/h14,16,20-21H,2,12-13H2,1,3-11H3;5-6,9-10H,2-4,7-8H2,1H3;7-8H,3-6H2,1-2H3;1,3,6H2,2H3;3H2,1-2H3;3*1-2H3/t;9-,10?;;;;;;/m.0....../s1.
What are the key properties of (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?
(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 has a molecular weight of 777.45 g/mol, XLogP of 16.09, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143352893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).