N'-[3-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-2-yl]-N-methylpropane-1,3-diamine

C16H28N4 — CID 166944334

IUPACN'-[3-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-2-yl]-N-methylpropane-1,3-diamine
SMILESC=C(NCCCNC)/C(C)=N\C(C(=C)C)=C(C)\N=C\C
InChIInChI=1S/C16H28N4/c1-8-18-15(6)16(12(2)3)20-14(5)13(4)19-11-9-10-17-7/h8,17,19H,2,4,9-11H2,1,3,5-7H3/b16-15+,18-8+,20-14+
InChIKeyYAVSQKPEDKQIGX-XRIQTKRBSA-N
MW276.43 g/mol
LogP3.06
Rot. Bonds9

About N'-[3-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-2-yl]-N-methylpropane-1,3-diamine

N'-[3-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-2-yl]-N-methylpropane-1,3-diamine (PubChem CID 166944334) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is N'-[3-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-2-yl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-2-yl]-N-methylpropane-1,3-diamine
PubChem CID166944334
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC NameN'-[3-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-2-yl]-N-methylpropane-1,3-diamine
SMILESC=C(NCCCNC)/C(C)=N\C(C(=C)C)=C(C)\N=C\C
InChIInChI=1S/C16H28N4/c1-8-18-15(6)16(12(2)3)20-14(5)13(4)19-11-9-10-17-7/h8,17,19H,2,4,9-11H2,1,3,5-7H3/b16-15+,18-8+,20-14+
InChIKeyYAVSQKPEDKQIGX-XRIQTKRBSA-N
XLogP3.06
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 53.06
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'-[3-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-2-yl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[3-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-2-yl]-N-methylpropane-1,3-diamine (CID 166944334) is N'-[3-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-2-yl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[3-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-2-yl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[3-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-2-yl]-N-methylpropane-1,3-diamine is C=C(NCCCNC)/C(C)=N\C(C(=C)C)=C(C)\N=C\C.
What is the InChIKey of N'-[3-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-2-yl]-N-methylpropane-1,3-diamine?
The InChIKey is YAVSQKPEDKQIGX-XRIQTKRBSA-N. The full InChI is InChI=1S/C16H28N4/c1-8-18-15(6)16(12(2)3)20-14(5)13(4)19-11-9-10-17-7/h8,17,19H,2,4,9-11H2,1,3,5-7H3/b16-15+,18-8+,20-14+.
What are the key properties of N'-[3-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-2-yl]-N-methylpropane-1,3-diamine?
N'-[3-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-2-yl]-N-methylpropane-1,3-diamine has a molecular weight of 276.43 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-2-yl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 166944334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).