(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

C46H85N3 — CID 143361010

IUPAC(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
SMILESC=C(C)C(=C)C(C)CC1CCC1.C=C(C)C(C)C1C(CC)C1(C)C.C=C(CCC(CC(C)(C)C)NC(=C)NC(C(=C)C)C(C)(C)C)NCC
InChIInChI=1S/C22H43N3.C12H22.C12H20/c1-12-23-17(4)13-14-19(15-21(6,7)8)24-18(5)25-20(16(2)3)22(9,10)11;1-7-10-11(12(10,5)6)9(4)8(2)3;1-9(2)11(4)10(3)8-12-6-5-7-12/h19-20,23-25H,2,4-5,12-15H2,1,3,6-11H3;9-11H,2,7H2,1,3-6H3;10,12H,1,4-8H2,2-3H3
InChIKeyZEGTZYOZARXQAR-UHFFFAOYSA-N
MW680.21 g/mol
LogP13.16
Rot. Bonds18

About (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

(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 (PubChem CID 143361010) has the molecular formula C46H85N3 and a molecular weight of 680.21 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143361010
Molecular FormulaC46H85N3
Molecular Weight680.21 g/mol
Exact Mass679.67
IUPAC Name(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
SMILESC=C(C)C(=C)C(C)CC1CCC1.C=C(C)C(C)C1C(CC)C1(C)C.C=C(CCC(CC(C)(C)C)NC(=C)NC(C(=C)C)C(C)(C)C)NCC
InChIInChI=1S/C22H43N3.C12H22.C12H20/c1-12-23-17(4)13-14-19(15-21(6,7)8)24-18(5)25-20(16(2)3)22(9,10)11;1-7-10-11(12(10,5)6)9(4)8(2)3;1-9(2)11(4)10(3)8-12-6-5-7-12/h19-20,23-25H,2,4-5,12-15H2,1,3,6-11H3;9-11H,2,7H2,1,3-6H3;10,12H,1,4-8H2,2-3H3
InChIKeyZEGTZYOZARXQAR-UHFFFAOYSA-N
XLogP13.16
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.21
LogP ≤ 513.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)C(=C)C(C)CC1CCC1.C=C(C)C(C)C1C(CC)C1(C)C.C=C(CCC(CC(C)(C)C)NC(=C)NC(C(=C)C)C(C)(C)C)NCC.
What is the InChIKey of (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?
The InChIKey is ZEGTZYOZARXQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3.C12H22.C12H20/c1-12-23-17(4)13-14-19(15-21(6,7)8)24-18(5)25-20(16(2)3)22(9,10)11;1-7-10-11(12(10,5)6)9(4)8(2)3;1-9(2)11(4)10(3)8-12-6-5-7-12/h19-20,23-25H,2,4-5,12-15H2,1,3,6-11H3;9-11H,2,7H2,1,3-6H3;10,12H,1,4-8H2,2-3H3.
What are the key properties of (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?
(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 has a molecular weight of 680.21 g/mol, XLogP of 13.16, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143361010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).