N-[(2E,4E)-2-(ethylideneamino)-4-methylhepta-2,4,6-trien-3-yl]prop-2-yn-1-imine

C13H16N2 — CID 118965636

IUPACN-[(2E,4E)-2-(ethylideneamino)-4-methylhepta-2,4,6-trien-3-yl]prop-2-yn-1-imine
SMILESC#C/C=N/C(/C(C)=C/C=C)=C(C)/N=C/C
InChIInChI=1S/C13H16N2/c1-6-9-11(4)13(15-10-7-2)12(5)14-8-3/h2,6,8-10H,1H2,3-5H3/b11-9+,13-12+,14-8+,15-10+
InChIKeyJUBVQKKVJHPXMZ-USPKTXJRSA-N
MW200.28 g/mol
LogP3.14
Rot. Bonds4

About N-[(2E,4E)-2-(ethylideneamino)-4-methylhepta-2,4,6-trien-3-yl]prop-2-yn-1-imine

N-[(2E,4E)-2-(ethylideneamino)-4-methylhepta-2,4,6-trien-3-yl]prop-2-yn-1-imine (PubChem CID 118965636) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is N-[(2E,4E)-2-(ethylideneamino)-4-methylhepta-2,4,6-trien-3-yl]prop-2-yn-1-imine.

Molecular Properties

Compound NameN-[(2E,4E)-2-(ethylideneamino)-4-methylhepta-2,4,6-trien-3-yl]prop-2-yn-1-imine
PubChem CID118965636
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC NameN-[(2E,4E)-2-(ethylideneamino)-4-methylhepta-2,4,6-trien-3-yl]prop-2-yn-1-imine
SMILESC#C/C=N/C(/C(C)=C/C=C)=C(C)/N=C/C
InChIInChI=1S/C13H16N2/c1-6-9-11(4)13(15-10-7-2)12(5)14-8-3/h2,6,8-10H,1H2,3-5H3/b11-9+,13-12+,14-8+,15-10+
InChIKeyJUBVQKKVJHPXMZ-USPKTXJRSA-N
XLogP3.14
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-2-(ethylideneamino)-4-methylhepta-2,4,6-trien-3-yl]prop-2-yn-1-imine?
The IUPAC name of N-[(2E,4E)-2-(ethylideneamino)-4-methylhepta-2,4,6-trien-3-yl]prop-2-yn-1-imine (CID 118965636) is N-[(2E,4E)-2-(ethylideneamino)-4-methylhepta-2,4,6-trien-3-yl]prop-2-yn-1-imine.
What is the SMILES notation for N-[(2E,4E)-2-(ethylideneamino)-4-methylhepta-2,4,6-trien-3-yl]prop-2-yn-1-imine?
The canonical SMILES for N-[(2E,4E)-2-(ethylideneamino)-4-methylhepta-2,4,6-trien-3-yl]prop-2-yn-1-imine is C#C/C=N/C(/C(C)=C/C=C)=C(C)/N=C/C.
What is the InChIKey of N-[(2E,4E)-2-(ethylideneamino)-4-methylhepta-2,4,6-trien-3-yl]prop-2-yn-1-imine?
The InChIKey is JUBVQKKVJHPXMZ-USPKTXJRSA-N. The full InChI is InChI=1S/C13H16N2/c1-6-9-11(4)13(15-10-7-2)12(5)14-8-3/h2,6,8-10H,1H2,3-5H3/b11-9+,13-12+,14-8+,15-10+.
What are the key properties of N-[(2E,4E)-2-(ethylideneamino)-4-methylhepta-2,4,6-trien-3-yl]prop-2-yn-1-imine?
N-[(2E,4E)-2-(ethylideneamino)-4-methylhepta-2,4,6-trien-3-yl]prop-2-yn-1-imine has a molecular weight of 200.28 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-2-(ethylideneamino)-4-methylhepta-2,4,6-trien-3-yl]prop-2-yn-1-imine is sourced from PubChem (CID 118965636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).