(Z)-but-2-ene;4-ethylheptane;(Z,4E)-3-methanimidoyl-N-methyl-4-[(3-methylbut-3-en-2-ylideneamino)methylidene]hex-2-en-1-amine

C27H51N3 — CID 143756107

IUPAC(Z)-but-2-ene;4-ethylheptane;(Z,4E)-3-methanimidoyl-N-methyl-4-[(3-methylbut-3-en-2-ylideneamino)methylidene]hex-2-en-1-amine
SMILESC/C=C\C.CCCC(CC)CCC.[H]/N=C/C(=C\CNC)/C(=C/N=C(\C)C(=C)C)CC
InChIInChI=1S/C14H23N3.C9H20.C4H8/c1-6-13(10-17-12(4)11(2)3)14(9-15)7-8-16-5;1-4-7-9(6-3)8-5-2;1-3-4-2/h7,9-10,15-16H,2,6,8H2,1,3-5H3;9H,4-8H2,1-3H3;3-4H,1-2H3/b13-10+,14-7+,15-9+,17-12+;;4-3-
InChIKeyNFUOCVZCLLOKSR-BFVURQINSA-N
MW417.73 g/mol
LogP8.31
Rot. Bonds12

About (Z)-but-2-ene;4-ethylheptane;(Z,4E)-3-methanimidoyl-N-methyl-4-[(3-methylbut-3-en-2-ylideneamino)methylidene]hex-2-en-1-amine

(Z)-but-2-ene;4-ethylheptane;(Z,4E)-3-methanimidoyl-N-methyl-4-[(3-methylbut-3-en-2-ylideneamino)methylidene]hex-2-en-1-amine (PubChem CID 143756107) has the molecular formula C27H51N3 and a molecular weight of 417.73 g/mol. Its IUPAC name is (Z)-but-2-ene;4-ethylheptane;(Z,4E)-3-methanimidoyl-N-methyl-4-[(3-methylbut-3-en-2-ylideneamino)methylidene]hex-2-en-1-amine.

Molecular Properties

Compound Name(Z)-but-2-ene;4-ethylheptane;(Z,4E)-3-methanimidoyl-N-methyl-4-[(3-methylbut-3-en-2-ylideneamino)methylidene]hex-2-en-1-amine
PubChem CID143756107
Molecular FormulaC27H51N3
Molecular Weight417.73 g/mol
Exact Mass417.41
IUPAC Name(Z)-but-2-ene;4-ethylheptane;(Z,4E)-3-methanimidoyl-N-methyl-4-[(3-methylbut-3-en-2-ylideneamino)methylidene]hex-2-en-1-amine
SMILESC/C=C\C.CCCC(CC)CCC.[H]/N=C/C(=C\CNC)/C(=C/N=C(\C)C(=C)C)CC
InChIInChI=1S/C14H23N3.C9H20.C4H8/c1-6-13(10-17-12(4)11(2)3)14(9-15)7-8-16-5;1-4-7-9(6-3)8-5-2;1-3-4-2/h7,9-10,15-16H,2,6,8H2,1,3-5H3;9H,4-8H2,1-3H3;3-4H,1-2H3/b13-10+,14-7+,15-9+,17-12+;;4-3-
InChIKeyNFUOCVZCLLOKSR-BFVURQINSA-N
XLogP8.31
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.73
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-buta-1,3-dienyl-8-ethenyl-4-(2-iminoethyl)-N-methyltrideca-2,10-dien-1-amine
CID 123728852
(1Z,4Z,5Z)-4-ethylidene-2-(3-ethyliminopropyl)-6-methyl-N-prop-2-enylocta-1,5-dien-1-amine
CID 138528326
5-(1,2-Dihydropyridin-5-yl)-6-(2,3-dihydropyridin-2-yl)-2,5-dihydropyridine
CID 141002609
ethane;(1E,4Z,6Z)-3-[2-methanimidoyl-4-(7-methyl-3H-azepin-6-yl)butylidene]-N-methylocta-1,4,6-trien-1-amine
CID 142939288
(2Z,4E)-1-cyclohexyl-N,4,5-trimethylhepta-2,4-dien-1-imine;(1Z,3Z)-penta-1,3-diene-1,4-diamine
CID 144928597
(3Z,5Z)-3-(1-cyclopropylpropan-2-ylidene)-N-ethenylhepta-1,5-dien-4-imine;ethane;N-methylheptan-4-amine
CID 145242404
N-methyl-1-[3-methyl-2-(methyliminomethyl)cyclohexa-2,4-dien-1-yl]-1-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)methanimine
CID 166712650
(1Z,3E,7R)-3-butan-2-yl-5-ethyl-2-(ethyliminomethyl)nona-1,3,8-triene-1,7-diamine
CID 166992131
(Z,5Z)-4-ethyl-6-methylidene-9-methylimino-5-(2-methylpropylidene)-N-prop-1-en-2-ylnon-7-en-1-amine
CID 167169105
(2Z,4Z)-3-[N-[(2R)-2-aminopropyl]-C-methylcarbonimidoyl]-4-cyclopropyl-N-ethenylhexa-2,4-dien-2-amine;ethane;propane
CID 168184293
ethane;(2E,4Z)-N-[[5-ethyl-4-methyl-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-methylhepta-2,4,6-trien-3-amine;molecular hydrogen;propane
CID 168936828
(Z,3Z)-6-ethyl-3-[1-(ethylideneamino)ethylidene]-4,9-dimethyldec-4-en-2-imine
CID 170179562

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;4-ethylheptane;(Z,4E)-3-methanimidoyl-N-methyl-4-[(3-methylbut-3-en-2-ylideneamino)methylidene]hex-2-en-1-amine?
The IUPAC name of (Z)-but-2-ene;4-ethylheptane;(Z,4E)-3-methanimidoyl-N-methyl-4-[(3-methylbut-3-en-2-ylideneamino)methylidene]hex-2-en-1-amine (CID 143756107) is (Z)-but-2-ene;4-ethylheptane;(Z,4E)-3-methanimidoyl-N-methyl-4-[(3-methylbut-3-en-2-ylideneamino)methylidene]hex-2-en-1-amine.
What is the SMILES notation for (Z)-but-2-ene;4-ethylheptane;(Z,4E)-3-methanimidoyl-N-methyl-4-[(3-methylbut-3-en-2-ylideneamino)methylidene]hex-2-en-1-amine?
The canonical SMILES for (Z)-but-2-ene;4-ethylheptane;(Z,4E)-3-methanimidoyl-N-methyl-4-[(3-methylbut-3-en-2-ylideneamino)methylidene]hex-2-en-1-amine is C/C=C\C.CCCC(CC)CCC.[H]/N=C/C(=C\CNC)/C(=C/N=C(\C)C(=C)C)CC.
What is the InChIKey of (Z)-but-2-ene;4-ethylheptane;(Z,4E)-3-methanimidoyl-N-methyl-4-[(3-methylbut-3-en-2-ylideneamino)methylidene]hex-2-en-1-amine?
The InChIKey is NFUOCVZCLLOKSR-BFVURQINSA-N. The full InChI is InChI=1S/C14H23N3.C9H20.C4H8/c1-6-13(10-17-12(4)11(2)3)14(9-15)7-8-16-5;1-4-7-9(6-3)8-5-2;1-3-4-2/h7,9-10,15-16H,2,6,8H2,1,3-5H3;9H,4-8H2,1-3H3;3-4H,1-2H3/b13-10+,14-7+,15-9+,17-12+;;4-3-.
What are the key properties of (Z)-but-2-ene;4-ethylheptane;(Z,4E)-3-methanimidoyl-N-methyl-4-[(3-methylbut-3-en-2-ylideneamino)methylidene]hex-2-en-1-amine?
(Z)-but-2-ene;4-ethylheptane;(Z,4E)-3-methanimidoyl-N-methyl-4-[(3-methylbut-3-en-2-ylideneamino)methylidene]hex-2-en-1-amine has a molecular weight of 417.73 g/mol, XLogP of 8.31, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;4-ethylheptane;(Z,4E)-3-methanimidoyl-N-methyl-4-[(3-methylbut-3-en-2-ylideneamino)methylidene]hex-2-en-1-amine is sourced from PubChem (CID 143756107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).