ethane;ethene;(2Z,4E)-4-ethyl-N,2-dimethyl-3-propylhexa-2,4-dien-1-imine;propane

C27H61N — CID 143713465

IUPACethane;ethene;(2Z,4E)-4-ethyl-N,2-dimethyl-3-propylhexa-2,4-dien-1-imine;propane
SMILESC/C=C(CC)/C(CCC)=C(C)\C=N\C.C=C.CC.CC.CC.CCC.CCC
InChIInChI=1S/C13H23N.2C3H8.3C2H6.C2H4/c1-6-9-13(11(4)10-14-5)12(7-2)8-3;2*1-3-2;4*1-2/h7,10H,6,8-9H2,1-5H3;2*3H2,1-2H3;3*1-2H3;1-2H2/b12-7+,13-11-,14-10+;;;;;;
InChIKeyDEUXQMMIMJGQSN-IUWJIGFLSA-N
MW399.79 g/mol
LogP10.87
Rot. Bonds5

About ethane;ethene;(2Z,4E)-4-ethyl-N,2-dimethyl-3-propylhexa-2,4-dien-1-imine;propane

ethane;ethene;(2Z,4E)-4-ethyl-N,2-dimethyl-3-propylhexa-2,4-dien-1-imine;propane (PubChem CID 143713465) has the molecular formula C27H61N and a molecular weight of 399.79 g/mol. Its IUPAC name is ethane;ethene;(2Z,4E)-4-ethyl-N,2-dimethyl-3-propylhexa-2,4-dien-1-imine;propane.

Molecular Properties

Compound Nameethane;ethene;(2Z,4E)-4-ethyl-N,2-dimethyl-3-propylhexa-2,4-dien-1-imine;propane
PubChem CID143713465
Molecular FormulaC27H61N
Molecular Weight399.79 g/mol
Exact Mass399.48
IUPAC Nameethane;ethene;(2Z,4E)-4-ethyl-N,2-dimethyl-3-propylhexa-2,4-dien-1-imine;propane
SMILESC/C=C(CC)/C(CCC)=C(C)\C=N\C.C=C.CC.CC.CC.CCC.CCC
InChIInChI=1S/C13H23N.2C3H8.3C2H6.C2H4/c1-6-9-13(11(4)10-14-5)12(7-2)8-3;2*1-3-2;4*1-2/h7,10H,6,8-9H2,1-5H3;2*3H2,1-2H3;3*1-2H3;1-2H2/b12-7+,13-11-,14-10+;;;;;;
InChIKeyDEUXQMMIMJGQSN-IUWJIGFLSA-N
XLogP10.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.79
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 ethane;ethene;(2Z,4E)-4-ethyl-N,2-dimethyl-3-propylhexa-2,4-dien-1-imine;propane?
The IUPAC name of ethane;ethene;(2Z,4E)-4-ethyl-N,2-dimethyl-3-propylhexa-2,4-dien-1-imine;propane (CID 143713465) is ethane;ethene;(2Z,4E)-4-ethyl-N,2-dimethyl-3-propylhexa-2,4-dien-1-imine;propane.
What is the SMILES notation for ethane;ethene;(2Z,4E)-4-ethyl-N,2-dimethyl-3-propylhexa-2,4-dien-1-imine;propane?
The canonical SMILES for ethane;ethene;(2Z,4E)-4-ethyl-N,2-dimethyl-3-propylhexa-2,4-dien-1-imine;propane is C/C=C(CC)/C(CCC)=C(C)\C=N\C.C=C.CC.CC.CC.CCC.CCC.
What is the InChIKey of ethane;ethene;(2Z,4E)-4-ethyl-N,2-dimethyl-3-propylhexa-2,4-dien-1-imine;propane?
The InChIKey is DEUXQMMIMJGQSN-IUWJIGFLSA-N. The full InChI is InChI=1S/C13H23N.2C3H8.3C2H6.C2H4/c1-6-9-13(11(4)10-14-5)12(7-2)8-3;2*1-3-2;4*1-2/h7,10H,6,8-9H2,1-5H3;2*3H2,1-2H3;3*1-2H3;1-2H2/b12-7+,13-11-,14-10+;;;;;;.
What are the key properties of ethane;ethene;(2Z,4E)-4-ethyl-N,2-dimethyl-3-propylhexa-2,4-dien-1-imine;propane?
ethane;ethene;(2Z,4E)-4-ethyl-N,2-dimethyl-3-propylhexa-2,4-dien-1-imine;propane has a molecular weight of 399.79 g/mol, XLogP of 10.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;(2Z,4E)-4-ethyl-N,2-dimethyl-3-propylhexa-2,4-dien-1-imine;propane is sourced from PubChem (CID 143713465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).