N-[(2E,4Z,6E)-6-(1H-azirin-2-yl)-4-[(E)-1-ethenylbut-1-enyl]octa-2,4,6-trien-2-yl]-2-(dipropylamino)acetamide;ethane

C30H55N3O — CID 142584042

IUPACN-[(2E,4Z,6E)-6-(1H-azirin-2-yl)-4-[(E)-1-ethenylbut-1-enyl]octa-2,4,6-trien-2-yl]-2-(dipropylamino)acetamide;ethane
SMILESC=CC(=C\CC)/C(=C\C(=C/C)C1=CN1)/C=C(\C)NC(=O)CN(CCC)CCC.CC.CC.CC
InChIInChI=1S/C24H37N3O.3C2H6/c1-7-12-20(10-4)22(16-21(11-5)23-17-25-23)15-19(6)26-24(28)18-27(13-8-2)14-9-3;3*1-2/h10-12,15-17,25H,4,7-9,13-14,18H2,1-3,5-6H3,(H,26,28);3*1-2H3/b19-15+,20-12+,21-11+,22-16-;;;
InChIKeyRWSQBLSUJHIRCX-INBFFLQHSA-N
MW473.79 g/mol
LogP8.05
Rot. Bonds13

About N-[(2E,4Z,6E)-6-(1H-azirin-2-yl)-4-[(E)-1-ethenylbut-1-enyl]octa-2,4,6-trien-2-yl]-2-(dipropylamino)acetamide;ethane

N-[(2E,4Z,6E)-6-(1H-azirin-2-yl)-4-[(E)-1-ethenylbut-1-enyl]octa-2,4,6-trien-2-yl]-2-(dipropylamino)acetamide;ethane (PubChem CID 142584042) has the molecular formula C30H55N3O and a molecular weight of 473.79 g/mol. Its IUPAC name is N-[(2E,4Z,6E)-6-(1H-azirin-2-yl)-4-[(E)-1-ethenylbut-1-enyl]octa-2,4,6-trien-2-yl]-2-(dipropylamino)acetamide;ethane.

Molecular Properties

Compound NameN-[(2E,4Z,6E)-6-(1H-azirin-2-yl)-4-[(E)-1-ethenylbut-1-enyl]octa-2,4,6-trien-2-yl]-2-(dipropylamino)acetamide;ethane
PubChem CID142584042
Molecular FormulaC30H55N3O
Molecular Weight473.79 g/mol
Exact Mass473.43
IUPAC NameN-[(2E,4Z,6E)-6-(1H-azirin-2-yl)-4-[(E)-1-ethenylbut-1-enyl]octa-2,4,6-trien-2-yl]-2-(dipropylamino)acetamide;ethane
SMILESC=CC(=C\CC)/C(=C\C(=C/C)C1=CN1)/C=C(\C)NC(=O)CN(CCC)CCC.CC.CC.CC
InChIInChI=1S/C24H37N3O.3C2H6/c1-7-12-20(10-4)22(16-21(11-5)23-17-25-23)15-19(6)26-24(28)18-27(13-8-2)14-9-3;3*1-2/h10-12,15-17,25H,4,7-9,13-14,18H2,1-3,5-6H3,(H,26,28);3*1-2H3/b19-15+,20-12+,21-11+,22-16-;;;
InChIKeyRWSQBLSUJHIRCX-INBFFLQHSA-N
XLogP8.05
TPSA54.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.79
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z,6E)-6-(1H-azirin-2-yl)-4-[(E)-1-ethenylbut-1-enyl]octa-2,4,6-trien-2-yl]-2-(dipropylamino)acetamide;ethane?
The IUPAC name of N-[(2E,4Z,6E)-6-(1H-azirin-2-yl)-4-[(E)-1-ethenylbut-1-enyl]octa-2,4,6-trien-2-yl]-2-(dipropylamino)acetamide;ethane (CID 142584042) is N-[(2E,4Z,6E)-6-(1H-azirin-2-yl)-4-[(E)-1-ethenylbut-1-enyl]octa-2,4,6-trien-2-yl]-2-(dipropylamino)acetamide;ethane.
What is the SMILES notation for N-[(2E,4Z,6E)-6-(1H-azirin-2-yl)-4-[(E)-1-ethenylbut-1-enyl]octa-2,4,6-trien-2-yl]-2-(dipropylamino)acetamide;ethane?
The canonical SMILES for N-[(2E,4Z,6E)-6-(1H-azirin-2-yl)-4-[(E)-1-ethenylbut-1-enyl]octa-2,4,6-trien-2-yl]-2-(dipropylamino)acetamide;ethane is C=CC(=C\CC)/C(=C\C(=C/C)C1=CN1)/C=C(\C)NC(=O)CN(CCC)CCC.CC.CC.CC.
What is the InChIKey of N-[(2E,4Z,6E)-6-(1H-azirin-2-yl)-4-[(E)-1-ethenylbut-1-enyl]octa-2,4,6-trien-2-yl]-2-(dipropylamino)acetamide;ethane?
The InChIKey is RWSQBLSUJHIRCX-INBFFLQHSA-N. The full InChI is InChI=1S/C24H37N3O.3C2H6/c1-7-12-20(10-4)22(16-21(11-5)23-17-25-23)15-19(6)26-24(28)18-27(13-8-2)14-9-3;3*1-2/h10-12,15-17,25H,4,7-9,13-14,18H2,1-3,5-6H3,(H,26,28);3*1-2H3/b19-15+,20-12+,21-11+,22-16-;;;.
What are the key properties of N-[(2E,4Z,6E)-6-(1H-azirin-2-yl)-4-[(E)-1-ethenylbut-1-enyl]octa-2,4,6-trien-2-yl]-2-(dipropylamino)acetamide;ethane?
N-[(2E,4Z,6E)-6-(1H-azirin-2-yl)-4-[(E)-1-ethenylbut-1-enyl]octa-2,4,6-trien-2-yl]-2-(dipropylamino)acetamide;ethane has a molecular weight of 473.79 g/mol, XLogP of 8.05, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z,6E)-6-(1H-azirin-2-yl)-4-[(E)-1-ethenylbut-1-enyl]octa-2,4,6-trien-2-yl]-2-(dipropylamino)acetamide;ethane is sourced from PubChem (CID 142584042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).