N'-[(3E)-5-methyl-3-(methyliminomethyl)-4-(pentan-2-ylideneamino)hexa-1,3-dien-2-yl]propane-1,3-diamine

C17H32N4 — CID 134386465

IUPACN'-[(3E)-5-methyl-3-(methyliminomethyl)-4-(pentan-2-ylideneamino)hexa-1,3-dien-2-yl]propane-1,3-diamine
SMILESC=C(NCCCN)C(/C=N/C)=C(\N=C(/C)CCC)C(C)C
InChIInChI=1S/C17H32N4/c1-7-9-14(4)21-17(13(2)3)16(12-19-6)15(5)20-11-8-10-18/h12-13,20H,5,7-11,18H2,1-4,6H3/b17-16-,19-12+,21-14+
InChIKeyYJPHGJMESKWPEG-FWHMYIKCSA-N
MW292.47 g/mol
LogP3.31
Rot. Bonds10

About N'-[(3E)-5-methyl-3-(methyliminomethyl)-4-(pentan-2-ylideneamino)hexa-1,3-dien-2-yl]propane-1,3-diamine

N'-[(3E)-5-methyl-3-(methyliminomethyl)-4-(pentan-2-ylideneamino)hexa-1,3-dien-2-yl]propane-1,3-diamine (PubChem CID 134386465) has the molecular formula C17H32N4 and a molecular weight of 292.47 g/mol. Its IUPAC name is N'-[(3E)-5-methyl-3-(methyliminomethyl)-4-(pentan-2-ylideneamino)hexa-1,3-dien-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3E)-5-methyl-3-(methyliminomethyl)-4-(pentan-2-ylideneamino)hexa-1,3-dien-2-yl]propane-1,3-diamine
PubChem CID134386465
Molecular FormulaC17H32N4
Molecular Weight292.47 g/mol
Exact Mass292.26
IUPAC NameN'-[(3E)-5-methyl-3-(methyliminomethyl)-4-(pentan-2-ylideneamino)hexa-1,3-dien-2-yl]propane-1,3-diamine
SMILESC=C(NCCCN)C(/C=N/C)=C(\N=C(/C)CCC)C(C)C
InChIInChI=1S/C17H32N4/c1-7-9-14(4)21-17(13(2)3)16(12-19-6)15(5)20-11-8-10-18/h12-13,20H,5,7-11,18H2,1-4,6H3/b17-16-,19-12+,21-14+
InChIKeyYJPHGJMESKWPEG-FWHMYIKCSA-N
XLogP3.31
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 53.31
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N'-[(3E)-5-methyl-3-(methyliminomethyl)-4-(pentan-2-ylideneamino)hexa-1,3-dien-2-yl]propane-1,3-diamine?
The IUPAC name of N'-[(3E)-5-methyl-3-(methyliminomethyl)-4-(pentan-2-ylideneamino)hexa-1,3-dien-2-yl]propane-1,3-diamine (CID 134386465) is N'-[(3E)-5-methyl-3-(methyliminomethyl)-4-(pentan-2-ylideneamino)hexa-1,3-dien-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[(3E)-5-methyl-3-(methyliminomethyl)-4-(pentan-2-ylideneamino)hexa-1,3-dien-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-[(3E)-5-methyl-3-(methyliminomethyl)-4-(pentan-2-ylideneamino)hexa-1,3-dien-2-yl]propane-1,3-diamine is C=C(NCCCN)C(/C=N/C)=C(\N=C(/C)CCC)C(C)C.
What is the InChIKey of N'-[(3E)-5-methyl-3-(methyliminomethyl)-4-(pentan-2-ylideneamino)hexa-1,3-dien-2-yl]propane-1,3-diamine?
The InChIKey is YJPHGJMESKWPEG-FWHMYIKCSA-N. The full InChI is InChI=1S/C17H32N4/c1-7-9-14(4)21-17(13(2)3)16(12-19-6)15(5)20-11-8-10-18/h12-13,20H,5,7-11,18H2,1-4,6H3/b17-16-,19-12+,21-14+.
What are the key properties of N'-[(3E)-5-methyl-3-(methyliminomethyl)-4-(pentan-2-ylideneamino)hexa-1,3-dien-2-yl]propane-1,3-diamine?
N'-[(3E)-5-methyl-3-(methyliminomethyl)-4-(pentan-2-ylideneamino)hexa-1,3-dien-2-yl]propane-1,3-diamine has a molecular weight of 292.47 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E)-5-methyl-3-(methyliminomethyl)-4-(pentan-2-ylideneamino)hexa-1,3-dien-2-yl]propane-1,3-diamine is sourced from PubChem (CID 134386465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).