ethane;(4E,5Z)-4-ethylidene-3-(1,3,4,5-tetrahydroisoindol-2-yl)hepta-1,5-dien-2-amine

C21H36N2 — CID 177167069

IUPACethane;(4E,5Z)-4-ethylidene-3-(1,3,4,5-tetrahydroisoindol-2-yl)hepta-1,5-dien-2-amine
SMILESC=C(N)C(C(/C=C\C)=C/C)N1CC2=C(CCC=C2)C1.CC.CC
InChIInChI=1S/C17H24N2.2C2H6/c1-4-8-14(5-2)17(13(3)18)19-11-15-9-6-7-10-16(15)12-19;2*1-2/h4-6,8-9,17H,3,7,10-12,18H2,1-2H3;2*1-2H3/b8-4-,14-5+;;
InChIKeyHEGCHXLTZJTNDR-FPFOSOLISA-N
MW316.53 g/mol
LogP5.36
Rot. Bonds4

About ethane;(4E,5Z)-4-ethylidene-3-(1,3,4,5-tetrahydroisoindol-2-yl)hepta-1,5-dien-2-amine

ethane;(4E,5Z)-4-ethylidene-3-(1,3,4,5-tetrahydroisoindol-2-yl)hepta-1,5-dien-2-amine (PubChem CID 177167069) has the molecular formula C21H36N2 and a molecular weight of 316.53 g/mol. Its IUPAC name is ethane;(4E,5Z)-4-ethylidene-3-(1,3,4,5-tetrahydroisoindol-2-yl)hepta-1,5-dien-2-amine.

Molecular Properties

Compound Nameethane;(4E,5Z)-4-ethylidene-3-(1,3,4,5-tetrahydroisoindol-2-yl)hepta-1,5-dien-2-amine
PubChem CID177167069
Molecular FormulaC21H36N2
Molecular Weight316.53 g/mol
Exact Mass316.29
IUPAC Nameethane;(4E,5Z)-4-ethylidene-3-(1,3,4,5-tetrahydroisoindol-2-yl)hepta-1,5-dien-2-amine
SMILESC=C(N)C(C(/C=C\C)=C/C)N1CC2=C(CCC=C2)C1.CC.CC
InChIInChI=1S/C17H24N2.2C2H6/c1-4-8-14(5-2)17(13(3)18)19-11-15-9-6-7-10-16(15)12-19;2*1-2/h4-6,8-9,17H,3,7,10-12,18H2,1-2H3;2*1-2H3/b8-4-,14-5+;;
InChIKeyHEGCHXLTZJTNDR-FPFOSOLISA-N
XLogP5.36
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(4E,5Z)-4-ethylidene-3-(1,3,4,5-tetrahydroisoindol-2-yl)hepta-1,5-dien-2-amine?
The IUPAC name of ethane;(4E,5Z)-4-ethylidene-3-(1,3,4,5-tetrahydroisoindol-2-yl)hepta-1,5-dien-2-amine (CID 177167069) is ethane;(4E,5Z)-4-ethylidene-3-(1,3,4,5-tetrahydroisoindol-2-yl)hepta-1,5-dien-2-amine.
What is the SMILES notation for ethane;(4E,5Z)-4-ethylidene-3-(1,3,4,5-tetrahydroisoindol-2-yl)hepta-1,5-dien-2-amine?
The canonical SMILES for ethane;(4E,5Z)-4-ethylidene-3-(1,3,4,5-tetrahydroisoindol-2-yl)hepta-1,5-dien-2-amine is C=C(N)C(C(/C=C\C)=C/C)N1CC2=C(CCC=C2)C1.CC.CC.
What is the InChIKey of ethane;(4E,5Z)-4-ethylidene-3-(1,3,4,5-tetrahydroisoindol-2-yl)hepta-1,5-dien-2-amine?
The InChIKey is HEGCHXLTZJTNDR-FPFOSOLISA-N. The full InChI is InChI=1S/C17H24N2.2C2H6/c1-4-8-14(5-2)17(13(3)18)19-11-15-9-6-7-10-16(15)12-19;2*1-2/h4-6,8-9,17H,3,7,10-12,18H2,1-2H3;2*1-2H3/b8-4-,14-5+;;.
What are the key properties of ethane;(4E,5Z)-4-ethylidene-3-(1,3,4,5-tetrahydroisoindol-2-yl)hepta-1,5-dien-2-amine?
ethane;(4E,5Z)-4-ethylidene-3-(1,3,4,5-tetrahydroisoindol-2-yl)hepta-1,5-dien-2-amine has a molecular weight of 316.53 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4E,5Z)-4-ethylidene-3-(1,3,4,5-tetrahydroisoindol-2-yl)hepta-1,5-dien-2-amine is sourced from PubChem (CID 177167069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).