N-buta-1,3-dien-2-yl-N'-[(1Z,5Z)-4-methylhepta-1,5-dienyl]-2-methylidenepropane-1,3-diimine

C16H22N2 — CID 131966626

IUPACN-buta-1,3-dien-2-yl-N'-[(1Z,5Z)-4-methylhepta-1,5-dienyl]-2-methylidenepropane-1,3-diimine
SMILESC=CC(=C)/N=C/C(=C)/C=N/C=C\CC(C)/C=C\C
InChIInChI=1S/C16H22N2/c1-6-9-14(3)10-8-11-17-12-15(4)13-18-16(5)7-2/h6-9,11-14H,2,4-5,10H2,1,3H3/b9-6-,11-8-,17-12+,18-13+
InChIKeyDIPLUFYANVAUCD-DVNUWCSASA-N
MW242.37 g/mol
LogP4.50
Rot. Bonds8

About N-buta-1,3-dien-2-yl-N'-[(1Z,5Z)-4-methylhepta-1,5-dienyl]-2-methylidenepropane-1,3-diimine

N-buta-1,3-dien-2-yl-N'-[(1Z,5Z)-4-methylhepta-1,5-dienyl]-2-methylidenepropane-1,3-diimine (PubChem CID 131966626) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-N'-[(1Z,5Z)-4-methylhepta-1,5-dienyl]-2-methylidenepropane-1,3-diimine.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-N'-[(1Z,5Z)-4-methylhepta-1,5-dienyl]-2-methylidenepropane-1,3-diimine
PubChem CID131966626
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC NameN-buta-1,3-dien-2-yl-N'-[(1Z,5Z)-4-methylhepta-1,5-dienyl]-2-methylidenepropane-1,3-diimine
SMILESC=CC(=C)/N=C/C(=C)/C=N/C=C\CC(C)/C=C\C
InChIInChI=1S/C16H22N2/c1-6-9-14(3)10-8-11-17-12-15(4)13-18-16(5)7-2/h6-9,11-14H,2,4-5,10H2,1,3H3/b9-6-,11-8-,17-12+,18-13+
InChIKeyDIPLUFYANVAUCD-DVNUWCSASA-N
XLogP4.50
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-yl-N'-[(1Z,5Z)-4-methylhepta-1,5-dienyl]-2-methylidenepropane-1,3-diimine?
The IUPAC name of N-buta-1,3-dien-2-yl-N'-[(1Z,5Z)-4-methylhepta-1,5-dienyl]-2-methylidenepropane-1,3-diimine (CID 131966626) is N-buta-1,3-dien-2-yl-N'-[(1Z,5Z)-4-methylhepta-1,5-dienyl]-2-methylidenepropane-1,3-diimine.
What is the SMILES notation for N-buta-1,3-dien-2-yl-N'-[(1Z,5Z)-4-methylhepta-1,5-dienyl]-2-methylidenepropane-1,3-diimine?
The canonical SMILES for N-buta-1,3-dien-2-yl-N'-[(1Z,5Z)-4-methylhepta-1,5-dienyl]-2-methylidenepropane-1,3-diimine is C=CC(=C)/N=C/C(=C)/C=N/C=C\CC(C)/C=C\C.
What is the InChIKey of N-buta-1,3-dien-2-yl-N'-[(1Z,5Z)-4-methylhepta-1,5-dienyl]-2-methylidenepropane-1,3-diimine?
The InChIKey is DIPLUFYANVAUCD-DVNUWCSASA-N. The full InChI is InChI=1S/C16H22N2/c1-6-9-14(3)10-8-11-17-12-15(4)13-18-16(5)7-2/h6-9,11-14H,2,4-5,10H2,1,3H3/b9-6-,11-8-,17-12+,18-13+.
What are the key properties of N-buta-1,3-dien-2-yl-N'-[(1Z,5Z)-4-methylhepta-1,5-dienyl]-2-methylidenepropane-1,3-diimine?
N-buta-1,3-dien-2-yl-N'-[(1Z,5Z)-4-methylhepta-1,5-dienyl]-2-methylidenepropane-1,3-diimine has a molecular weight of 242.37 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-N'-[(1Z,5Z)-4-methylhepta-1,5-dienyl]-2-methylidenepropane-1,3-diimine is sourced from PubChem (CID 131966626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).