ethane;(3Z,4E)-3-ethylidene-N-methyl-4-(piperidin-1-ylmethyl)hepta-4,6-dien-2-imine

C22H44N2 — CID 171541837

IUPACethane;(3Z,4E)-3-ethylidene-N-methyl-4-(piperidin-1-ylmethyl)hepta-4,6-dien-2-imine
SMILESC=C/C=C(CN1CCCCC1)\C(=C\C)C(\C)=N\C.CC.CC.CC
InChIInChI=1S/C16H26N2.3C2H6/c1-5-10-15(16(6-2)14(3)17-4)13-18-11-8-7-9-12-18;3*1-2/h5-6,10H,1,7-9,11-13H2,2-4H3;3*1-2H3/b15-10-,16-6+,17-14+;;;
InChIKeyVUCDLTMYPJJQOE-ITSHRLNPSA-N
MW336.61 g/mol
LogP6.70
Rot. Bonds5

About ethane;(3Z,4E)-3-ethylidene-N-methyl-4-(piperidin-1-ylmethyl)hepta-4,6-dien-2-imine

ethane;(3Z,4E)-3-ethylidene-N-methyl-4-(piperidin-1-ylmethyl)hepta-4,6-dien-2-imine (PubChem CID 171541837) has the molecular formula C22H44N2 and a molecular weight of 336.61 g/mol. Its IUPAC name is ethane;(3Z,4E)-3-ethylidene-N-methyl-4-(piperidin-1-ylmethyl)hepta-4,6-dien-2-imine.

Molecular Properties

Compound Nameethane;(3Z,4E)-3-ethylidene-N-methyl-4-(piperidin-1-ylmethyl)hepta-4,6-dien-2-imine
PubChem CID171541837
Molecular FormulaC22H44N2
Molecular Weight336.61 g/mol
Exact Mass336.35
IUPAC Nameethane;(3Z,4E)-3-ethylidene-N-methyl-4-(piperidin-1-ylmethyl)hepta-4,6-dien-2-imine
SMILESC=C/C=C(CN1CCCCC1)\C(=C\C)C(\C)=N\C.CC.CC.CC
InChIInChI=1S/C16H26N2.3C2H6/c1-5-10-15(16(6-2)14(3)17-4)13-18-11-8-7-9-12-18;3*1-2/h5-6,10H,1,7-9,11-13H2,2-4H3;3*1-2H3/b15-10-,16-6+,17-14+;;;
InChIKeyVUCDLTMYPJJQOE-ITSHRLNPSA-N
XLogP6.70
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.61
LogP ≤ 56.70
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'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,4E)-3-ethylidene-N-methyl-4-(piperidin-1-ylmethyl)hepta-4,6-dien-2-imine?
The IUPAC name of ethane;(3Z,4E)-3-ethylidene-N-methyl-4-(piperidin-1-ylmethyl)hepta-4,6-dien-2-imine (CID 171541837) is ethane;(3Z,4E)-3-ethylidene-N-methyl-4-(piperidin-1-ylmethyl)hepta-4,6-dien-2-imine.
What is the SMILES notation for ethane;(3Z,4E)-3-ethylidene-N-methyl-4-(piperidin-1-ylmethyl)hepta-4,6-dien-2-imine?
The canonical SMILES for ethane;(3Z,4E)-3-ethylidene-N-methyl-4-(piperidin-1-ylmethyl)hepta-4,6-dien-2-imine is C=C/C=C(CN1CCCCC1)\C(=C\C)C(\C)=N\C.CC.CC.CC.
What is the InChIKey of ethane;(3Z,4E)-3-ethylidene-N-methyl-4-(piperidin-1-ylmethyl)hepta-4,6-dien-2-imine?
The InChIKey is VUCDLTMYPJJQOE-ITSHRLNPSA-N. The full InChI is InChI=1S/C16H26N2.3C2H6/c1-5-10-15(16(6-2)14(3)17-4)13-18-11-8-7-9-12-18;3*1-2/h5-6,10H,1,7-9,11-13H2,2-4H3;3*1-2H3/b15-10-,16-6+,17-14+;;;.
What are the key properties of ethane;(3Z,4E)-3-ethylidene-N-methyl-4-(piperidin-1-ylmethyl)hepta-4,6-dien-2-imine?
ethane;(3Z,4E)-3-ethylidene-N-methyl-4-(piperidin-1-ylmethyl)hepta-4,6-dien-2-imine has a molecular weight of 336.61 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,4E)-3-ethylidene-N-methyl-4-(piperidin-1-ylmethyl)hepta-4,6-dien-2-imine is sourced from PubChem (CID 171541837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).