(1E)-1-N-ethenyl-3-N,2-dimethyl-3-N-[(Z)-4-(methyliminomethyl)hex-4-enyl]-1-[(Z)-pentan-2-ylideneamino]-1-N-pentylhexa-1,3-diene-1,3-diamine

C28H50N4 — CID 143405363

IUPAC(1E)-1-N-ethenyl-3-N,2-dimethyl-3-N-[(Z)-4-(methyliminomethyl)hex-4-enyl]-1-[(Z)-pentan-2-ylideneamino]-1-N-pentylhexa-1,3-diene-1,3-diamine
SMILESC=CN(CCCCC)C(/N=C(/C)CCC)=C(/C)C(=CCC)N(C)CCCC(=C/C)/C=N/C
InChIInChI=1S/C28H50N4/c1-10-15-16-22-32(14-5)28(30-24(6)18-11-2)25(7)27(19-12-3)31(9)21-17-20-26(13-4)23-29-8/h13-14,19,23H,5,10-12,15-18,20-22H2,1-4,6-9H3/b26-13-,27-19?,28-25-,29-23+,30-24-
InChIKeyRQLFXXKYDJYGFN-KUANCMAKSA-N
MW442.74 g/mol
LogP7.77
Rot. Bonds17

About (1E)-1-N-ethenyl-3-N,2-dimethyl-3-N-[(Z)-4-(methyliminomethyl)hex-4-enyl]-1-[(Z)-pentan-2-ylideneamino]-1-N-pentylhexa-1,3-diene-1,3-diamine

(1E)-1-N-ethenyl-3-N,2-dimethyl-3-N-[(Z)-4-(methyliminomethyl)hex-4-enyl]-1-[(Z)-pentan-2-ylideneamino]-1-N-pentylhexa-1,3-diene-1,3-diamine (PubChem CID 143405363) has the molecular formula C28H50N4 and a molecular weight of 442.74 g/mol. Its IUPAC name is (1E)-1-N-ethenyl-3-N,2-dimethyl-3-N-[(Z)-4-(methyliminomethyl)hex-4-enyl]-1-[(Z)-pentan-2-ylideneamino]-1-N-pentylhexa-1,3-diene-1,3-diamine.

Molecular Properties

Compound Name(1E)-1-N-ethenyl-3-N,2-dimethyl-3-N-[(Z)-4-(methyliminomethyl)hex-4-enyl]-1-[(Z)-pentan-2-ylideneamino]-1-N-pentylhexa-1,3-diene-1,3-diamine
PubChem CID143405363
Molecular FormulaC28H50N4
Molecular Weight442.74 g/mol
Exact Mass442.40
IUPAC Name(1E)-1-N-ethenyl-3-N,2-dimethyl-3-N-[(Z)-4-(methyliminomethyl)hex-4-enyl]-1-[(Z)-pentan-2-ylideneamino]-1-N-pentylhexa-1,3-diene-1,3-diamine
SMILESC=CN(CCCCC)C(/N=C(/C)CCC)=C(/C)C(=CCC)N(C)CCCC(=C/C)/C=N/C
InChIInChI=1S/C28H50N4/c1-10-15-16-22-32(14-5)28(30-24(6)18-11-2)25(7)27(19-12-3)31(9)21-17-20-26(13-4)23-29-8/h13-14,19,23H,5,10-12,15-18,20-22H2,1-4,6-9H3/b26-13-,27-19?,28-25-,29-23+,30-24-
InChIKeyRQLFXXKYDJYGFN-KUANCMAKSA-N
XLogP7.77
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.74
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 143514798
Ethane;methane;6-[2-(methylideneamino)ethylidene]-3-[2-(2,3,6,7-tetrahydroazepin-1-yl)-2,3-dihydropyridin-4-yl]cyclohexa-2,4-dien-1-imine
CID 143558592
(2Z,4E)-4-ethyl-N-[(3Z,5Z)-5-ethyl-2-ethylidenehepta-3,5-dienyl]-2-[[3-methyl-2-[(E)-1-methyliminobut-2-en-2-yl]-2H-pyrimidin-4-yl]methyl]hexa-2,4-dien-1-imine
CID 166834005
(Z)-N-[[4-(methyliminomethyl)cyclopenta-1,3-dien-1-yl]methyl]-N-prop-1-en-2-ylprop-1-en-1-amine
CID 169987187
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(1Z,3E)-1-(ethylideneamino)-N'-[(ethylideneamino)methyl]-N-methyl-N'-[(E)-5-methyl-3,4-dimethylidenehept-5-enyl]-N-propylbuta-1,3-diene-1,4-diamine
CID 173729681
N,N-diethyl-1-[2-[(Z)-3-imino-1-(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)prop-1-enyl]iminoethylideneamino]ethenamine
CID 173782869
(5Z,7Z)-4-ethyl-N-methyl-N-[1-[[(2Z)-penta-2,4-dienylidene]amino]propyl]-3-[(Z)-prop-1-enyl]iminonona-1,5,7-trien-5-amine
CID 173933122
N-[(1Z)-1-[(2E,3Z)-4-[(1Z)-buta-1,3-dienyl]-2-[(Z)-but-2-enylidene]-5-ethenyl-3-ethylidenepyrrol-1-yl]buta-1,3-dienyl]prop-2-en-1-imine
CID 173933696
(5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine
CID 143056549
N,N-diethyl-3-[(5Z)-5-[(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)methylidene]-2-methylideneimidazol-4-yl]propan-1-amine
CID 145557818

Frequently Asked Questions

What is the IUPAC name of (1E)-1-N-ethenyl-3-N,2-dimethyl-3-N-[(Z)-4-(methyliminomethyl)hex-4-enyl]-1-[(Z)-pentan-2-ylideneamino]-1-N-pentylhexa-1,3-diene-1,3-diamine?
The IUPAC name of (1E)-1-N-ethenyl-3-N,2-dimethyl-3-N-[(Z)-4-(methyliminomethyl)hex-4-enyl]-1-[(Z)-pentan-2-ylideneamino]-1-N-pentylhexa-1,3-diene-1,3-diamine (CID 143405363) is (1E)-1-N-ethenyl-3-N,2-dimethyl-3-N-[(Z)-4-(methyliminomethyl)hex-4-enyl]-1-[(Z)-pentan-2-ylideneamino]-1-N-pentylhexa-1,3-diene-1,3-diamine.
What is the SMILES notation for (1E)-1-N-ethenyl-3-N,2-dimethyl-3-N-[(Z)-4-(methyliminomethyl)hex-4-enyl]-1-[(Z)-pentan-2-ylideneamino]-1-N-pentylhexa-1,3-diene-1,3-diamine?
The canonical SMILES for (1E)-1-N-ethenyl-3-N,2-dimethyl-3-N-[(Z)-4-(methyliminomethyl)hex-4-enyl]-1-[(Z)-pentan-2-ylideneamino]-1-N-pentylhexa-1,3-diene-1,3-diamine is C=CN(CCCCC)C(/N=C(/C)CCC)=C(/C)C(=CCC)N(C)CCCC(=C/C)/C=N/C.
What is the InChIKey of (1E)-1-N-ethenyl-3-N,2-dimethyl-3-N-[(Z)-4-(methyliminomethyl)hex-4-enyl]-1-[(Z)-pentan-2-ylideneamino]-1-N-pentylhexa-1,3-diene-1,3-diamine?
The InChIKey is RQLFXXKYDJYGFN-KUANCMAKSA-N. The full InChI is InChI=1S/C28H50N4/c1-10-15-16-22-32(14-5)28(30-24(6)18-11-2)25(7)27(19-12-3)31(9)21-17-20-26(13-4)23-29-8/h13-14,19,23H,5,10-12,15-18,20-22H2,1-4,6-9H3/b26-13-,27-19?,28-25-,29-23+,30-24-.
What are the key properties of (1E)-1-N-ethenyl-3-N,2-dimethyl-3-N-[(Z)-4-(methyliminomethyl)hex-4-enyl]-1-[(Z)-pentan-2-ylideneamino]-1-N-pentylhexa-1,3-diene-1,3-diamine?
(1E)-1-N-ethenyl-3-N,2-dimethyl-3-N-[(Z)-4-(methyliminomethyl)hex-4-enyl]-1-[(Z)-pentan-2-ylideneamino]-1-N-pentylhexa-1,3-diene-1,3-diamine has a molecular weight of 442.74 g/mol, XLogP of 7.77, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-N-ethenyl-3-N,2-dimethyl-3-N-[(Z)-4-(methyliminomethyl)hex-4-enyl]-1-[(Z)-pentan-2-ylideneamino]-1-N-pentylhexa-1,3-diene-1,3-diamine is sourced from PubChem (CID 143405363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).